3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol

C12H8Cl2S3 — CID 21272503

IUPAC3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol
SMILESSc1ccc(Sc2ccc(Cl)cc2S)c(Cl)c1
InChIInChI=1S/C12H8Cl2S3/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(15)6-9(11)14/h1-6,15-16H
InChIKeyYLDRTGAFXJLLOR-UHFFFAOYSA-N
MW319.30 g/mol
LogP5.72
Rot. Bonds2

About 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol

3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol (PubChem CID 21272503) has the molecular formula C12H8Cl2S3 and a molecular weight of 319.30 g/mol. Its IUPAC name is 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol.

Molecular Properties

Compound Name3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol
PubChem CID21272503
Molecular FormulaC12H8Cl2S3
Molecular Weight319.30 g/mol
Exact Mass317.92
IUPAC Name3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol
SMILESSc1ccc(Sc2ccc(Cl)cc2S)c(Cl)c1
InChIInChI=1S/C12H8Cl2S3/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(15)6-9(11)14/h1-6,15-16H
InChIKeyYLDRTGAFXJLLOR-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.30
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dichloro-4-(2,4-dichlorophenyl)sulfanylaniline
CID 54505726
3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline
CID 10221452
2-chloro-4-(2,4-dichlorophenyl)sulfanylpyridine
CID 143519694
4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
4-chloro-2-phenylsulfanylbenzenethiol
CID 22351740
2-(3-chlorophenyl)sulfanylbenzenethiol
CID 57165343
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
2-(2,4-dichlorophenyl)sulfanylthiophene
CID 175549844
2,3-dichloro-1-(2,4-dichlorophenyl)sulfanyl-4-nitrobenzene
CID 70143774
5-chloro-2-(2,5-dichlorophenyl)sulfanylaniline
CID 29298573
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol?
The IUPAC name of 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol (CID 21272503) is 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol.
What is the SMILES notation for 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol?
The canonical SMILES for 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol is Sc1ccc(Sc2ccc(Cl)cc2S)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol?
The InChIKey is YLDRTGAFXJLLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2S3/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(15)6-9(11)14/h1-6,15-16H.
What are the key properties of 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol?
3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol has a molecular weight of 319.30 g/mol, XLogP of 5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chloro-2-sulfanylphenyl)sulfanylbenzenethiol is sourced from PubChem (CID 21272503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).