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

C12H21NOS — CID 103074022

IUPAC5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CS)CN1CCC(CC)CCC1=O
InChIInChI=1S/C12H21NOS/c1-3-11-4-5-12(14)13(7-6-11)8-10(2)9-15/h11,15H,2-9H2,1H3
InChIKeySSOZGXQHWQRPCE-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.51
Rot. Bonds4

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

5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one (PubChem CID 103074022) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one.

Molecular Properties

Compound Name5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
PubChem CID103074022
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CS)CN1CCC(CC)CCC1=O
InChIInChI=1S/C12H21NOS/c1-3-11-4-5-12(14)13(7-6-11)8-10(2)9-15/h11,15H,2-9H2,1H3
InChIKeySSOZGXQHWQRPCE-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.51
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-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The IUPAC name of 5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one (CID 103074022) is 5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one.
What is the SMILES notation for 5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The canonical SMILES for 5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one is C=C(CS)CN1CCC(CC)CCC1=O.
What is the InChIKey of 5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The InChIKey is SSOZGXQHWQRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-3-11-4-5-12(14)13(7-6-11)8-10(2)9-15/h11,15H,2-9H2,1H3.
What are the key properties of 5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one has a molecular weight of 227.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one is sourced from PubChem (CID 103074022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).