1-(azepan-1-yl)ethanethiol

C8H17NS — CID 23453020

IUPAC1-(azepan-1-yl)ethanethiol
SMILESCC(S)N1CCCCCC1
InChIInChI=1S/C8H17NS/c1-8(10)9-6-4-2-3-5-7-9/h8,10H,2-7H2,1H3
InChIKeyBSVACBJXAXFMLD-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.14
Rot. Bonds1

About 1-(azepan-1-yl)ethanethiol

1-(azepan-1-yl)ethanethiol (PubChem CID 23453020) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-(azepan-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(azepan-1-yl)ethanethiol
PubChem CID23453020
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-(azepan-1-yl)ethanethiol
SMILESCC(S)N1CCCCCC1
InChIInChI=1S/C8H17NS/c1-8(10)9-6-4-2-3-5-7-9/h8,10H,2-7H2,1H3
InChIKeyBSVACBJXAXFMLD-UHFFFAOYSA-N
XLogP2.14
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.14
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 1-(azepan-1-yl)ethanethiol?
The IUPAC name of 1-(azepan-1-yl)ethanethiol (CID 23453020) is 1-(azepan-1-yl)ethanethiol.
What is the SMILES notation for 1-(azepan-1-yl)ethanethiol?
The canonical SMILES for 1-(azepan-1-yl)ethanethiol is CC(S)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)ethanethiol?
The InChIKey is BSVACBJXAXFMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(10)9-6-4-2-3-5-7-9/h8,10H,2-7H2,1H3.
What are the key properties of 1-(azepan-1-yl)ethanethiol?
1-(azepan-1-yl)ethanethiol has a molecular weight of 159.30 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)ethanethiol is sourced from PubChem (CID 23453020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).