2-chlorobenzene-1,3,5-trithiol

C6H5ClS3 — CID 131858025

IUPAC2-chlorobenzene-1,3,5-trithiol
SMILESSc1cc(S)c(Cl)c(S)c1
InChIInChI=1S/C6H5ClS3/c7-6-4(9)1-3(8)2-5(6)10/h1-2,8-10H
InChIKeySAXGGPIRQOHDBQ-UHFFFAOYSA-N
MW208.76 g/mol
LogP3.21
Rot. Bonds

About 2-chlorobenzene-1,3,5-trithiol

2-chlorobenzene-1,3,5-trithiol (PubChem CID 131858025) has the molecular formula C6H5ClS3 and a molecular weight of 208.76 g/mol. Its IUPAC name is 2-chlorobenzene-1,3,5-trithiol.

Molecular Properties

Compound Name2-chlorobenzene-1,3,5-trithiol
PubChem CID131858025
Molecular FormulaC6H5ClS3
Molecular Weight208.76 g/mol
Exact Mass207.92
IUPAC Name2-chlorobenzene-1,3,5-trithiol
SMILESSc1cc(S)c(Cl)c(S)c1
InChIInChI=1S/C6H5ClS3/c7-6-4(9)1-3(8)2-5(6)10/h1-2,8-10H
InChIKeySAXGGPIRQOHDBQ-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.76
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichlorobenzene-1,4-dithiol
CID 18766709
2,3-dichloro-5-fluorobenzenethiol
CID 91874134
4-bromo-2,5-dichlorobenzenethiol
CID 171004418
5-bromo-2,4-dichlorobenzenethiol
CID 171004591
2-chloro-6-methyl-4-sulfanylphenol
CID 91874324
1,2-dibromo-4,5-dichlorobenzene
CID 4137564
2,5-dibromobenzene-1,4-dithiol
CID 68995334
1,2,3,4,5-pentachlorobenzene;sulfane
CID 20531825
2,4-dichloro-5-(trifluoromethyl)benzenethiol
CID 121234788
2,4,5,7-tetrachloronaphthalene-1,8-dithiol
CID 102579007
2,6-dichloro-4-fluorobenzenethiol
CID 50998605
2-chloro-5-fluoro-4-methylbenzenethiol
CID 91874485

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzene-1,3,5-trithiol?
The IUPAC name of 2-chlorobenzene-1,3,5-trithiol (CID 131858025) is 2-chlorobenzene-1,3,5-trithiol.
What is the SMILES notation for 2-chlorobenzene-1,3,5-trithiol?
The canonical SMILES for 2-chlorobenzene-1,3,5-trithiol is Sc1cc(S)c(Cl)c(S)c1.
What is the InChIKey of 2-chlorobenzene-1,3,5-trithiol?
The InChIKey is SAXGGPIRQOHDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClS3/c7-6-4(9)1-3(8)2-5(6)10/h1-2,8-10H.
What are the key properties of 2-chlorobenzene-1,3,5-trithiol?
2-chlorobenzene-1,3,5-trithiol has a molecular weight of 208.76 g/mol, XLogP of 3.21, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzene-1,3,5-trithiol is sourced from PubChem (CID 131858025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).