2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid

C16H14Cl2O2S3 — CID 143165925

IUPAC2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid
SMILESCCSc1ccc(Sc2cc(Cl)ccc2SCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H14Cl2O2S3/c1-2-21-11-4-6-13(12(18)8-11)23-15-7-10(17)3-5-14(15)22-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyUAASHYNJASEANW-UHFFFAOYSA-N
MW405.39 g/mol
LogP6.43
Rot. Bonds7

About 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid

2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid (PubChem CID 143165925) has the molecular formula C16H14Cl2O2S3 and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid
PubChem CID143165925
Molecular FormulaC16H14Cl2O2S3
Molecular Weight405.39 g/mol
Exact Mass403.95
IUPAC Name2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid
SMILESCCSc1ccc(Sc2cc(Cl)ccc2SCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H14Cl2O2S3/c1-2-21-11-4-6-13(12(18)8-11)23-15-7-10(17)3-5-14(15)22-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyUAASHYNJASEANW-UHFFFAOYSA-N
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
2-chloro-4-ethylsulfanyl-1-fluorobenzene
CID 55220710
2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
CID 12993801
1-chloro-4-ethylsulfanylbenzene
CID 5324154
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
2-chloro-4-ethylsulfanyl-1-iodobenzene
CID 67280185
2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid
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2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
2-(2,5-dichlorophenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 43414058
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
2-(2,5-dichlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390208

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid (CID 143165925) is 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid is CCSc1ccc(Sc2cc(Cl)ccc2SCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid?
The InChIKey is UAASHYNJASEANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O2S3/c1-2-21-11-4-6-13(12(18)8-11)23-15-7-10(17)3-5-14(15)22-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid?
2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid has a molecular weight of 405.39 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2-chloro-4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylacetic acid is sourced from PubChem (CID 143165925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).