3-(4H-azepin-2-yl)benzenethiol

C12H11NS — CID 142392032

IUPAC3-(4H-azepin-2-yl)benzenethiol
SMILESSc1cccc(C2=CCC=CC=N2)c1
InChIInChI=1S/C12H11NS/c14-11-6-4-5-10(9-11)12-7-2-1-3-8-13-12/h1,3-9,14H,2H2
InChIKeyUMVVHICJCLRIPU-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.35
Rot. Bonds1

About 3-(4H-azepin-2-yl)benzenethiol

3-(4H-azepin-2-yl)benzenethiol (PubChem CID 142392032) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(4H-azepin-2-yl)benzenethiol.

Molecular Properties

Compound Name3-(4H-azepin-2-yl)benzenethiol
PubChem CID142392032
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name3-(4H-azepin-2-yl)benzenethiol
SMILESSc1cccc(C2=CCC=CC=N2)c1
InChIInChI=1S/C12H11NS/c14-11-6-4-5-10(9-11)12-7-2-1-3-8-13-12/h1,3-9,14H,2H2
InChIKeyUMVVHICJCLRIPU-UHFFFAOYSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.35
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 3-(4H-azepin-2-yl)benzenethiol?
The IUPAC name of 3-(4H-azepin-2-yl)benzenethiol (CID 142392032) is 3-(4H-azepin-2-yl)benzenethiol.
What is the SMILES notation for 3-(4H-azepin-2-yl)benzenethiol?
The canonical SMILES for 3-(4H-azepin-2-yl)benzenethiol is Sc1cccc(C2=CCC=CC=N2)c1.
What is the InChIKey of 3-(4H-azepin-2-yl)benzenethiol?
The InChIKey is UMVVHICJCLRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c14-11-6-4-5-10(9-11)12-7-2-1-3-8-13-12/h1,3-9,14H,2H2.
What are the key properties of 3-(4H-azepin-2-yl)benzenethiol?
3-(4H-azepin-2-yl)benzenethiol has a molecular weight of 201.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4H-azepin-2-yl)benzenethiol is sourced from PubChem (CID 142392032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).