1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one

C17H31NO2S — CID 54413049

IUPAC1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one
SMILESCCCCSCCC(=O)CCCCN1CCCCCC1=O
InChIInChI=1S/C17H31NO2S/c1-2-3-14-21-15-11-16(19)9-6-8-13-18-12-7-4-5-10-17(18)20/h2-15H2,1H3
InChIKeyVVMIAPPEGVHANK-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.05
Rot. Bonds11

About 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one

1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one (PubChem CID 54413049) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one.

Molecular Properties

Compound Name1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one
PubChem CID54413049
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one
SMILESCCCCSCCC(=O)CCCCN1CCCCCC1=O
InChIInChI=1S/C17H31NO2S/c1-2-3-14-21-15-11-16(19)9-6-8-13-18-12-7-4-5-10-17(18)20/h2-15H2,1H3
InChIKeyVVMIAPPEGVHANK-UHFFFAOYSA-N
XLogP4.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one?
The IUPAC name of 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one (CID 54413049) is 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one.
What is the SMILES notation for 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one?
The canonical SMILES for 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one is CCCCSCCC(=O)CCCCN1CCCCCC1=O.
What is the InChIKey of 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one?
The InChIKey is VVMIAPPEGVHANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-2-3-14-21-15-11-16(19)9-6-8-13-18-12-7-4-5-10-17(18)20/h2-15H2,1H3.
What are the key properties of 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one?
1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one has a molecular weight of 313.51 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-butylsulfanyl-5-oxoheptyl)azepan-2-one is sourced from PubChem (CID 54413049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).