1-methylazepane-4-thiol

C7H15NS — CID 65071329

IUPAC1-methylazepane-4-thiol
SMILESCN1CCCC(S)CC1
InChIInChI=1S/C7H15NS/c1-8-5-2-3-7(9)4-6-8/h7,9H,2-6H2,1H3
InChIKeyCHILOZUVRMXYOR-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.40
Rot. Bonds

About 1-methylazepane-4-thiol

1-methylazepane-4-thiol (PubChem CID 65071329) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 1-methylazepane-4-thiol.

Molecular Properties

Compound Name1-methylazepane-4-thiol
PubChem CID65071329
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name1-methylazepane-4-thiol
SMILESCN1CCCC(S)CC1
InChIInChI=1S/C7H15NS/c1-8-5-2-3-7(9)4-6-8/h7,9H,2-6H2,1H3
InChIKeyCHILOZUVRMXYOR-UHFFFAOYSA-N
XLogP1.40
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.40
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-methylazepane-4-thiol?
The IUPAC name of 1-methylazepane-4-thiol (CID 65071329) is 1-methylazepane-4-thiol.
What is the SMILES notation for 1-methylazepane-4-thiol?
The canonical SMILES for 1-methylazepane-4-thiol is CN1CCCC(S)CC1.
What is the InChIKey of 1-methylazepane-4-thiol?
The InChIKey is CHILOZUVRMXYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-8-5-2-3-7(9)4-6-8/h7,9H,2-6H2,1H3.
What are the key properties of 1-methylazepane-4-thiol?
1-methylazepane-4-thiol has a molecular weight of 145.27 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylazepane-4-thiol is sourced from PubChem (CID 65071329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).