4-chloro-2-phenylsulfanylbenzenethiol

C12H9ClS2 — CID 22351740

IUPAC4-chloro-2-phenylsulfanylbenzenethiol
SMILESSc1ccc(Cl)cc1Sc1ccccc1
InChIInChI=1S/C12H9ClS2/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8,14H
InChIKeyFURSEZKDUOBNGA-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.78
Rot. Bonds2

About 4-chloro-2-phenylsulfanylbenzenethiol

4-chloro-2-phenylsulfanylbenzenethiol (PubChem CID 22351740) has the molecular formula C12H9ClS2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 4-chloro-2-phenylsulfanylbenzenethiol.

Molecular Properties

Compound Name4-chloro-2-phenylsulfanylbenzenethiol
PubChem CID22351740
Molecular FormulaC12H9ClS2
Molecular Weight252.79 g/mol
Exact Mass251.98
IUPAC Name4-chloro-2-phenylsulfanylbenzenethiol
SMILESSc1ccc(Cl)cc1Sc1ccccc1
InChIInChI=1S/C12H9ClS2/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8,14H
InChIKeyFURSEZKDUOBNGA-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenylsulfanylbenzenethiol?
The IUPAC name of 4-chloro-2-phenylsulfanylbenzenethiol (CID 22351740) is 4-chloro-2-phenylsulfanylbenzenethiol.
What is the SMILES notation for 4-chloro-2-phenylsulfanylbenzenethiol?
The canonical SMILES for 4-chloro-2-phenylsulfanylbenzenethiol is Sc1ccc(Cl)cc1Sc1ccccc1.
What is the InChIKey of 4-chloro-2-phenylsulfanylbenzenethiol?
The InChIKey is FURSEZKDUOBNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClS2/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8,14H.
What are the key properties of 4-chloro-2-phenylsulfanylbenzenethiol?
4-chloro-2-phenylsulfanylbenzenethiol has a molecular weight of 252.79 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenylsulfanylbenzenethiol is sourced from PubChem (CID 22351740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).