3H-azepin-2-ylmethanethiol

C7H9NS — CID 143108390

IUPAC3H-azepin-2-ylmethanethiol
SMILESSCC1=NC=CC=CC1
InChIInChI=1S/C7H9NS/c9-6-7-4-2-1-3-5-8-7/h1-3,5,9H,4,6H2
InChIKeyQHDAECXKYKFXHS-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.83
Rot. Bonds1

About 3H-azepin-2-ylmethanethiol

3H-azepin-2-ylmethanethiol (PubChem CID 143108390) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 3H-azepin-2-ylmethanethiol.

Molecular Properties

Compound Name3H-azepin-2-ylmethanethiol
PubChem CID143108390
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name3H-azepin-2-ylmethanethiol
SMILESSCC1=NC=CC=CC1
InChIInChI=1S/C7H9NS/c9-6-7-4-2-1-3-5-8-7/h1-3,5,9H,4,6H2
InChIKeyQHDAECXKYKFXHS-UHFFFAOYSA-N
XLogP1.83
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7-Methyl-6-methylideneazepin-3-yl)methanethiol
CID 91136918
2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol
CID 130239483
(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol
CID 134526773
2-methyl-6-methylsulfanyl-3H-azepine
CID 142858939
2,1,5-Benzothiadiazepine
CID 154357630

Frequently Asked Questions

What is the IUPAC name of 3H-azepin-2-ylmethanethiol?
The IUPAC name of 3H-azepin-2-ylmethanethiol (CID 143108390) is 3H-azepin-2-ylmethanethiol.
What is the SMILES notation for 3H-azepin-2-ylmethanethiol?
The canonical SMILES for 3H-azepin-2-ylmethanethiol is SCC1=NC=CC=CC1.
What is the InChIKey of 3H-azepin-2-ylmethanethiol?
The InChIKey is QHDAECXKYKFXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c9-6-7-4-2-1-3-5-8-7/h1-3,5,9H,4,6H2.
What are the key properties of 3H-azepin-2-ylmethanethiol?
3H-azepin-2-ylmethanethiol has a molecular weight of 139.22 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepin-2-ylmethanethiol is sourced from PubChem (CID 143108390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).