3-chlorobenzenethiol;ethane

C8H11ClS — CID 142302277

IUPAC3-chlorobenzenethiol;ethane
SMILESCC.Sc1cccc(Cl)c1
InChIInChI=1S/C6H5ClS.C2H6/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H;1-2H3
InChIKeyVECKYFKHAJSZFK-UHFFFAOYSA-N
MW174.70 g/mol
LogP3.65
Rot. Bonds

About 3-chlorobenzenethiol;ethane

3-chlorobenzenethiol;ethane (PubChem CID 142302277) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is 3-chlorobenzenethiol;ethane.

Molecular Properties

Compound Name3-chlorobenzenethiol;ethane
PubChem CID142302277
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name3-chlorobenzenethiol;ethane
SMILESCC.Sc1cccc(Cl)c1
InChIInChI=1S/C6H5ClS.C2H6/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H;1-2H3
InChIKeyVECKYFKHAJSZFK-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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;ethane?
The IUPAC name of 3-chlorobenzenethiol;ethane (CID 142302277) is 3-chlorobenzenethiol;ethane.
What is the SMILES notation for 3-chlorobenzenethiol;ethane?
The canonical SMILES for 3-chlorobenzenethiol;ethane is CC.Sc1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzenethiol;ethane?
The InChIKey is VECKYFKHAJSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClS.C2H6/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H;1-2H3.
What are the key properties of 3-chlorobenzenethiol;ethane?
3-chlorobenzenethiol;ethane has a molecular weight of 174.70 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzenethiol;ethane is sourced from PubChem (CID 142302277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).