1-sulfanylazepane-4-thiol

C6H13NS2 — CID 87064095

IUPAC1-sulfanylazepane-4-thiol
SMILESSC1CCCN(S)CC1
InChIInChI=1S/C6H13NS2/c8-6-2-1-4-7(9)5-3-6/h6,8-9H,1-5H2
InChIKeyMXYPYSUCODQTOR-UHFFFAOYSA-N
MW163.31 g/mol
LogP1.62
Rot. Bonds

About 1-sulfanylazepane-4-thiol

1-sulfanylazepane-4-thiol (PubChem CID 87064095) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is 1-sulfanylazepane-4-thiol.

Molecular Properties

Compound Name1-sulfanylazepane-4-thiol
PubChem CID87064095
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Name1-sulfanylazepane-4-thiol
SMILESSC1CCCN(S)CC1
InChIInChI=1S/C6H13NS2/c8-6-2-1-4-7(9)5-3-6/h6,8-9H,1-5H2
InChIKeyMXYPYSUCODQTOR-UHFFFAOYSA-N
XLogP1.62
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-sulfanylazepane-4-thiol?
The IUPAC name of 1-sulfanylazepane-4-thiol (CID 87064095) is 1-sulfanylazepane-4-thiol.
What is the SMILES notation for 1-sulfanylazepane-4-thiol?
The canonical SMILES for 1-sulfanylazepane-4-thiol is SC1CCCN(S)CC1.
What is the InChIKey of 1-sulfanylazepane-4-thiol?
The InChIKey is MXYPYSUCODQTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS2/c8-6-2-1-4-7(9)5-3-6/h6,8-9H,1-5H2.
What are the key properties of 1-sulfanylazepane-4-thiol?
1-sulfanylazepane-4-thiol has a molecular weight of 163.31 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylazepane-4-thiol is sourced from PubChem (CID 87064095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).