1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one

C17H33NOS2 — CID 14625993

IUPAC1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one
SMILESCCCCSCCSCCCCCN1CCCCCC1=O
InChIInChI=1S/C17H33NOS2/c1-2-3-13-20-15-16-21-14-9-5-8-12-18-11-7-4-6-10-17(18)19/h2-16H2,1H3
InChIKeyFWUGMXMEDIQDNB-UHFFFAOYSA-N
MW331.59 g/mol
LogP4.83
Rot. Bonds12

About 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one

1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one (PubChem CID 14625993) has the molecular formula C17H33NOS2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one.

Molecular Properties

Compound Name1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one
PubChem CID14625993
Molecular FormulaC17H33NOS2
Molecular Weight331.59 g/mol
Exact Mass331.20
IUPAC Name1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one
SMILESCCCCSCCSCCCCCN1CCCCCC1=O
InChIInChI=1S/C17H33NOS2/c1-2-3-13-20-15-16-21-14-9-5-8-12-18-11-7-4-6-10-17(18)19/h2-16H2,1H3
InChIKeyFWUGMXMEDIQDNB-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 54.83
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-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one?
The IUPAC name of 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one (CID 14625993) is 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one.
What is the SMILES notation for 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one?
The canonical SMILES for 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one is CCCCSCCSCCCCCN1CCCCCC1=O.
What is the InChIKey of 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one?
The InChIKey is FWUGMXMEDIQDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NOS2/c1-2-3-13-20-15-16-21-14-9-5-8-12-18-11-7-4-6-10-17(18)19/h2-16H2,1H3.
What are the key properties of 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one?
1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one has a molecular weight of 331.59 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one is sourced from PubChem (CID 14625993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).