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

C13H23NOS — CID 103074027

IUPAC5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CS)CN1CCC(CCC)CCC1=O
InChIInChI=1S/C13H23NOS/c1-3-4-12-5-6-13(15)14(8-7-12)9-11(2)10-16/h12,16H,2-10H2,1H3
InChIKeyAFNFIDZIYUNWHK-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.90
Rot. Bonds5

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

5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one (PubChem CID 103074027) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one.

Molecular Properties

Compound Name5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
PubChem CID103074027
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
SMILESC=C(CS)CN1CCC(CCC)CCC1=O
InChIInChI=1S/C13H23NOS/c1-3-4-12-5-6-13(15)14(8-7-12)9-11(2)10-16/h12,16H,2-10H2,1H3
InChIKeyAFNFIDZIYUNWHK-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.90
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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Related Compounds

1-(3-Methyl-5-sulfanylpentyl)azepan-2-one
CID 80022254
1-[2-(Sulfanylmethyl)pentyl]azepan-2-one
CID 80022458
5-Propyl-1-(4-sulfanylbutyl)azepan-2-one
CID 80030392
5-Propyl-1-[[1-(sulfanylmethyl)cyclopropyl]methyl]azepan-2-one
CID 80030393
5-Methyl-1-(3-methyl-5-sulfanylpentyl)azepan-2-one
CID 80030509
5-Propan-2-yl-1-(2-sulfanylethyl)azepan-2-one
CID 80030616
5-Methyl-1-(5-sulfanylpentyl)azepan-2-one
CID 80030617
1-(2,2-Dimethyl-3-sulfanylpropyl)-5-methylazepan-2-one
CID 80030618
1-[2-Ethyl-2-(sulfanylmethyl)butyl]-5-propylazepan-2-one
CID 80030730
1-[3-Methyl-2-(sulfanylmethyl)butyl]-5-propan-2-ylazepan-2-one
CID 80030731
1-(3-Methyl-5-sulfanylpentyl)-5-propan-2-ylazepan-2-one
CID 80030732
5-Methyl-1-[2-(sulfanylmethyl)pentyl]azepan-2-one
CID 80030734

Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The IUPAC name of 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one (CID 103074027) is 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one.
What is the SMILES notation for 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The canonical SMILES for 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one is C=C(CS)CN1CCC(CCC)CCC1=O.
What is the InChIKey of 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
The InChIKey is AFNFIDZIYUNWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-3-4-12-5-6-13(15)14(8-7-12)9-11(2)10-16/h12,16H,2-10H2,1H3.
What are the key properties of 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one?
5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one has a molecular weight of 241.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one is sourced from PubChem (CID 103074027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).