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Chemical ID: 4748986

Chemical ID:

4748986

Name [?]:

1-(4-chloro-2,5-dimethyl-phenyl)sulfanyl-N-[2-(2-furyl)vinyl]formamide

SMILES [?]:

Cc1cc(c(cc1Cl)C)SC(=O)NC=Cc2ccco2

InChi [?]:

InChI=1/C15H14ClNO2S/c1-10-9-14(11(2)8-13(10)16)20-15(18)17-6-5-12-4-3-7-19-12/h3-9H,1-2H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,9,18,17,15,14,19,6,3,2,5,16,7,4,11,8,13,12,20,10/rA:20nCCCCCCCClCSCONCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s4;s10;d11;s11;s13;w14;s15;d16;s17;d18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄ClNO₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2737
Area:	502.065
Solvation:	-2.27791
Coulombic:	-31.0993

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	307.796
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.6
LogP (Chemaxon):	4.67

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value