1-(3-methylsulfanylpropyl)-5-propylazepan-2-one

C13H25NOS — CID 103857956

IUPAC1-(3-methylsulfanylpropyl)-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(CCCSC)CC1
InChIInChI=1S/C13H25NOS/c1-3-5-12-6-7-13(15)14(10-8-12)9-4-11-16-2/h12H,3-11H2,1-2H3
InChIKeyQELIEMABNZYJRR-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.17
Rot. Bonds6

About 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one

1-(3-methylsulfanylpropyl)-5-propylazepan-2-one (PubChem CID 103857956) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-5-propylazepan-2-one
PubChem CID103857956
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-(3-methylsulfanylpropyl)-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(CCCSC)CC1
InChIInChI=1S/C13H25NOS/c1-3-5-12-6-7-13(15)14(10-8-12)9-4-11-16-2/h12H,3-11H2,1-2H3
InChIKeyQELIEMABNZYJRR-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile
CID 65257593
1-[(2R)-2-hydroxypropyl]-5-propylazepan-2-one
CID 103935393
1,5-dibutylpiperidin-2-one
CID 139951277
1-[3-methoxy-2-(propylamino)propyl]-5-propylazepan-2-one
CID 107506266
1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one
CID 113237956
1-(2-cyclohexyl-2-hydroxyethyl)-5-propylazepan-2-one
CID 104753272
1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one
CID 66718998
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
5-propyl-1-[2-(propylaminomethyl)prop-2-enyl]azepan-2-one
CID 103072526
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one
CID 103072525
1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one
CID 79240264

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one?
The IUPAC name of 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one (CID 103857956) is 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one is CCCC1CCC(=O)N(CCCSC)CC1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one?
The InChIKey is QELIEMABNZYJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-3-5-12-6-7-13(15)14(10-8-12)9-4-11-16-2/h12H,3-11H2,1-2H3.
What are the key properties of 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one?
1-(3-methylsulfanylpropyl)-5-propylazepan-2-one has a molecular weight of 243.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-5-propylazepan-2-one is sourced from PubChem (CID 103857956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).