5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one

C13H23NOS — CID 103074029

IUPAC5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CS)CN1CCC(C(C)C)CCC1=O
InChIInChI=1S/C13H23NOS/c1-10(2)12-4-5-13(15)14(7-6-12)8-11(3)9-16/h10,12,16H,3-9H2,1-2H3
InChIKeyQUVDBCQVAITNII-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.76
Rot. Bonds4

About 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one

5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one (PubChem CID 103074029) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one.

Molecular Properties

Compound Name5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
PubChem CID103074029
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CS)CN1CCC(C(C)C)CCC1=O
InChIInChI=1S/C13H23NOS/c1-10(2)12-4-5-13(15)14(7-6-12)8-11(3)9-16/h10,12,16H,3-9H2,1-2H3
InChIKeyQUVDBCQVAITNII-UHFFFAOYSA-N
XLogP2.76
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The IUPAC name of 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one (CID 103074029) is 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one.
What is the SMILES notation for 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The canonical SMILES for 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one is C=C(CS)CN1CCC(C(C)C)CCC1=O.
What is the InChIKey of 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The InChIKey is QUVDBCQVAITNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-10(2)12-4-5-13(15)14(7-6-12)8-11(3)9-16/h10,12,16H,3-9H2,1-2H3.
What are the key properties of 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one has a molecular weight of 241.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one is sourced from PubChem (CID 103074029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).