ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5078533

Chemical ID:

5078533

Name [?]:

2-[(4-chlorophenyl)thiocarbamoylsulfanyl]propanoic acid

SMILES [?]:

CC(C(=O)O)SC(=S)Nc1ccc(cc1)Cl

InChi [?]:

InChI=1/C10H10ClNO2S2/c1-6(9(13)14)16-10(15)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,15)(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,12,14,11,15,2,13,10,3,7,16,9,4,5,8,6/E:(2,3)(4,5)(13,14)/rA:16cCCCOOSCSNCCCCCCCl/rB:s1;s2;d3;s3;s2;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₀ClNO₂S₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	8.91708
Area:	437.541
Solvation:	-2.02145
Coulombic:	-40.2977

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	275.777
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.34
LogP (Chemaxon):	3.67

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