5-sulfanylazepan-2-one

C6H11NOS — CID 87332653

IUPAC5-sulfanylazepan-2-one
SMILESO=C1CCC(S)CCN1
InChIInChI=1S/C6H11NOS/c8-6-2-1-5(9)3-4-7-6/h5,9H,1-4H2,(H,7,8)
InChIKeyIEKORHOSYLJKOP-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.58
Rot. Bonds

About 5-sulfanylazepan-2-one

5-sulfanylazepan-2-one (PubChem CID 87332653) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 5-sulfanylazepan-2-one.

Molecular Properties

Compound Name5-sulfanylazepan-2-one
PubChem CID87332653
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name5-sulfanylazepan-2-one
SMILESO=C1CCC(S)CCN1
InChIInChI=1S/C6H11NOS/c8-6-2-1-5(9)3-4-7-6/h5,9H,1-4H2,(H,7,8)
InChIKeyIEKORHOSYLJKOP-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.58
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 5-sulfanylazepan-2-one?
The IUPAC name of 5-sulfanylazepan-2-one (CID 87332653) is 5-sulfanylazepan-2-one.
What is the SMILES notation for 5-sulfanylazepan-2-one?
The canonical SMILES for 5-sulfanylazepan-2-one is O=C1CCC(S)CCN1.
What is the InChIKey of 5-sulfanylazepan-2-one?
The InChIKey is IEKORHOSYLJKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c8-6-2-1-5(9)3-4-7-6/h5,9H,1-4H2,(H,7,8).
What are the key properties of 5-sulfanylazepan-2-one?
5-sulfanylazepan-2-one has a molecular weight of 145.23 g/mol, XLogP of 0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylazepan-2-one is sourced from PubChem (CID 87332653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).