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Chemical ID: 4742254

Chemical ID:

4742254

Name [?]:

N,N-dimethyl-1-(4-methyl-2-oxo-8-propyl-chromen-7-yl)sulfanyl-formamide

SMILES [?]:

CCCc1c(ccc2c1oc(=O)cc2C)SC(=O)N(C)C

InChi [?]:

InChI=1/C16H19NO3S/c1-5-6-12-13(21-16(19)17(3)4)8-7-11-10(2)9-14(18)20-15(11)12/h7-9H,5-6H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,15,20,21,2,3,7,6,13,14,8,4,5,11,9,17,19,12,18,10,16/E:(3,4)/rA:21nCCCCCCCCCOCOCCCSCONCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s8d13;s14;s5;s16;d17;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉NO₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.65258
Area:	496.112
Solvation:	-2.75021
Coulombic:	-37.9105

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	305.393
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.19
LogP (Chemaxon):	4.15

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value