4-octylsulfanyl-1-phenylbutan-2-one

C18H28OS — CID 67775620

IUPAC4-octylsulfanyl-1-phenylbutan-2-one
SMILESCCCCCCCCSCCC(=O)Cc1ccccc1
InChIInChI=1S/C18H28OS/c1-2-3-4-5-6-10-14-20-15-13-18(19)16-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3
InChIKeyKSCJIFJAOHCXEX-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.28
Rot. Bonds12

About 4-octylsulfanyl-1-phenylbutan-2-one

4-octylsulfanyl-1-phenylbutan-2-one (PubChem CID 67775620) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is 4-octylsulfanyl-1-phenylbutan-2-one.

Molecular Properties

Compound Name4-octylsulfanyl-1-phenylbutan-2-one
PubChem CID67775620
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name4-octylsulfanyl-1-phenylbutan-2-one
SMILESCCCCCCCCSCCC(=O)Cc1ccccc1
InChIInChI=1S/C18H28OS/c1-2-3-4-5-6-10-14-20-15-13-18(19)16-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3
InChIKeyKSCJIFJAOHCXEX-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.28
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

1-phenylheptadecan-2-one
CID 12920609
4-ethylsulfanyl-1-phenylbutan-2-one
CID 12530333
2-[4-(2-oxoundecyl)phenyl]acetic acid
CID 157258088
S-dodecyl 3-phenylpropanethioate
CID 11493723
CID 131881076
CID 131881076
S-dodecyl 4-phenylbutanethioate
CID 135007295
1-phenyldecane-2,9-dione
CID 146832793
2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
CID 107746178
N-(2-phenylacetyl)octadecanamide
CID 175258087
8-oxo-9-phenylnonanoic acid
CID 58119944
4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615
1-[4-(hydroxymethyl)phenyl]henicosan-2-one
CID 156644119

Frequently Asked Questions

What is the IUPAC name of 4-octylsulfanyl-1-phenylbutan-2-one?
The IUPAC name of 4-octylsulfanyl-1-phenylbutan-2-one (CID 67775620) is 4-octylsulfanyl-1-phenylbutan-2-one.
What is the SMILES notation for 4-octylsulfanyl-1-phenylbutan-2-one?
The canonical SMILES for 4-octylsulfanyl-1-phenylbutan-2-one is CCCCCCCCSCCC(=O)Cc1ccccc1.
What is the InChIKey of 4-octylsulfanyl-1-phenylbutan-2-one?
The InChIKey is KSCJIFJAOHCXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28OS/c1-2-3-4-5-6-10-14-20-15-13-18(19)16-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3.
What are the key properties of 4-octylsulfanyl-1-phenylbutan-2-one?
4-octylsulfanyl-1-phenylbutan-2-one has a molecular weight of 292.49 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylsulfanyl-1-phenylbutan-2-one is sourced from PubChem (CID 67775620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).