2,3,4,7-tetrahydro-1H-azepine-2-thiol

C6H11NS — CID 123385124

IUPAC2,3,4,7-tetrahydro-1H-azepine-2-thiol
SMILESSC1CCC=CCN1
InChIInChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1,3,6-8H,2,4-5H2
InChIKeyKOXLCASVCQZUQL-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.18
Rot. Bonds

About 2,3,4,7-tetrahydro-1H-azepine-2-thiol

2,3,4,7-tetrahydro-1H-azepine-2-thiol (PubChem CID 123385124) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-1H-azepine-2-thiol.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-1H-azepine-2-thiol
PubChem CID123385124
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2,3,4,7-tetrahydro-1H-azepine-2-thiol
SMILESSC1CCC=CCN1
InChIInChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1,3,6-8H,2,4-5H2
InChIKeyKOXLCASVCQZUQL-UHFFFAOYSA-N
XLogP1.18
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethanethiol, 2-(hexa-2,5-dienylamino)-, (E)-
CID 6447462
2,3,4,7-Tetrahydro-1h-azepine
CID 21893797
2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine
CID 70439094
(1,2,3,6-Tetrahydropyridin-4-yl)methanethiol
CID 117125468
6-Ethyl-1,2,3,6-tetrahydropyridine-2-thiol
CID 123225939
1,2,3,6-Tetrahydropyridine-6-thiol
CID 129179913
(6S)-1,2,3,6-tetrahydropyridine-6-thiol
CID 131992485
1,2,3,6-Tetrahydropyridine-3-thiol
CID 144410367
methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine
CID 162765406
(E)-5-(methylamino)pent-2-ene-1-thiol
CID 164118427
(6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol
CID 174303320
1-Deuterio-2,3,4,7-tetrahydroazepine
CID 175703493

Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydro-1H-azepine-2-thiol?
The IUPAC name of 2,3,4,7-tetrahydro-1H-azepine-2-thiol (CID 123385124) is 2,3,4,7-tetrahydro-1H-azepine-2-thiol.
What is the SMILES notation for 2,3,4,7-tetrahydro-1H-azepine-2-thiol?
The canonical SMILES for 2,3,4,7-tetrahydro-1H-azepine-2-thiol is SC1CCC=CCN1.
What is the InChIKey of 2,3,4,7-tetrahydro-1H-azepine-2-thiol?
The InChIKey is KOXLCASVCQZUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1,3,6-8H,2,4-5H2.
What are the key properties of 2,3,4,7-tetrahydro-1H-azepine-2-thiol?
2,3,4,7-tetrahydro-1H-azepine-2-thiol has a molecular weight of 129.23 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydro-1H-azepine-2-thiol is sourced from PubChem (CID 123385124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).