2-(azepan-2-yl)ethanethiol

C8H17NS — CID 57143280

IUPAC2-(azepan-2-yl)ethanethiol
SMILESSCCC1CCCCCN1
InChIInChI=1S/C8H17NS/c10-7-5-8-4-2-1-3-6-9-8/h8-10H,1-7H2
InChIKeyVWMCVQZGWDQNKK-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.84
Rot. Bonds2

About 2-(azepan-2-yl)ethanethiol

2-(azepan-2-yl)ethanethiol (PubChem CID 57143280) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2-(azepan-2-yl)ethanethiol.

Molecular Properties

Compound Name2-(azepan-2-yl)ethanethiol
PubChem CID57143280
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2-(azepan-2-yl)ethanethiol
SMILESSCCC1CCCCCN1
InChIInChI=1S/C8H17NS/c10-7-5-8-4-2-1-3-6-9-8/h8-10H,1-7H2
InChIKeyVWMCVQZGWDQNKK-UHFFFAOYSA-N
XLogP1.84
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.84
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 2-(azepan-2-yl)ethanethiol?
The IUPAC name of 2-(azepan-2-yl)ethanethiol (CID 57143280) is 2-(azepan-2-yl)ethanethiol.
What is the SMILES notation for 2-(azepan-2-yl)ethanethiol?
The canonical SMILES for 2-(azepan-2-yl)ethanethiol is SCCC1CCCCCN1.
What is the InChIKey of 2-(azepan-2-yl)ethanethiol?
The InChIKey is VWMCVQZGWDQNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c10-7-5-8-4-2-1-3-6-9-8/h8-10H,1-7H2.
What are the key properties of 2-(azepan-2-yl)ethanethiol?
2-(azepan-2-yl)ethanethiol has a molecular weight of 159.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)ethanethiol is sourced from PubChem (CID 57143280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).