5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one

C17H23NOS — CID 102154946

IUPAC5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCCCCC1=S
InChIInChI=1S/C17H23NOS/c19-16(18-14-8-2-5-13-17(18)20)12-7-6-11-15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2
InChIKeyJUFKFHMNHCUBEI-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.13
Rot. Bonds5

About 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one

5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one (PubChem CID 102154946) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one
PubChem CID102154946
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCCCCC1=S
InChIInChI=1S/C17H23NOS/c19-16(18-14-8-2-5-13-17(18)20)12-7-6-11-15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2
InChIKeyJUFKFHMNHCUBEI-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-(2-benzylsulfonylpyrazolidin-1-yl)-5-phenylpentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one?
The IUPAC name of 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one (CID 102154946) is 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one.
What is the SMILES notation for 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one?
The canonical SMILES for 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one is O=C(CCCCc1ccccc1)N1CCCCCC1=S.
What is the InChIKey of 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one?
The InChIKey is JUFKFHMNHCUBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c19-16(18-14-8-2-5-13-17(18)20)12-7-6-11-15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2.
What are the key properties of 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one?
5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one has a molecular weight of 289.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one is sourced from PubChem (CID 102154946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).