3-chlorobenzenethiol;2-phenylbenzenethiol

C18H15ClS2 — CID 18506692

IUPAC3-chlorobenzenethiol;2-phenylbenzenethiol
SMILESSc1cccc(Cl)c1.Sc1ccccc1-c1ccccc1
InChIInChI=1S/C12H10S.C6H5ClS/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-5-2-1-3-6(8)4-5/h1-9,13H;1-4,8H
InChIKeyLIEIACWSPRACTR-UHFFFAOYSA-N
MW330.91 g/mol
LogP6.27
Rot. Bonds1

About 3-chlorobenzenethiol;2-phenylbenzenethiol

3-chlorobenzenethiol;2-phenylbenzenethiol (PubChem CID 18506692) has the molecular formula C18H15ClS2 and a molecular weight of 330.91 g/mol. Its IUPAC name is 3-chlorobenzenethiol;2-phenylbenzenethiol.

Molecular Properties

Compound Name3-chlorobenzenethiol;2-phenylbenzenethiol
PubChem CID18506692
Molecular FormulaC18H15ClS2
Molecular Weight330.91 g/mol
Exact Mass330.03
IUPAC Name3-chlorobenzenethiol;2-phenylbenzenethiol
SMILESSc1cccc(Cl)c1.Sc1ccccc1-c1ccccc1
InChIInChI=1S/C12H10S.C6H5ClS/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-5-2-1-3-6(8)4-5/h1-9,13H;1-4,8H
InChIKeyLIEIACWSPRACTR-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.91
LogP ≤ 56.27
H-Bond Donors ≤ 52
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 3-chlorobenzenethiol;2-phenylbenzenethiol?
The IUPAC name of 3-chlorobenzenethiol;2-phenylbenzenethiol (CID 18506692) is 3-chlorobenzenethiol;2-phenylbenzenethiol.
What is the SMILES notation for 3-chlorobenzenethiol;2-phenylbenzenethiol?
The canonical SMILES for 3-chlorobenzenethiol;2-phenylbenzenethiol is Sc1cccc(Cl)c1.Sc1ccccc1-c1ccccc1.
What is the InChIKey of 3-chlorobenzenethiol;2-phenylbenzenethiol?
The InChIKey is LIEIACWSPRACTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C6H5ClS/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-5-2-1-3-6(8)4-5/h1-9,13H;1-4,8H.
What are the key properties of 3-chlorobenzenethiol;2-phenylbenzenethiol?
3-chlorobenzenethiol;2-phenylbenzenethiol has a molecular weight of 330.91 g/mol, XLogP of 6.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzenethiol;2-phenylbenzenethiol is sourced from PubChem (CID 18506692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).