1-phenyl-3-sulfanylidenetetradecan-1-one

C20H30OS — CID 23346878

IUPAC1-phenyl-3-sulfanylidenetetradecan-1-one
SMILESCCCCCCCCCCCC(=S)CC(=O)c1ccccc1
InChIInChI=1S/C20H30OS/c1-2-3-4-5-6-7-8-9-13-16-19(22)17-20(21)18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyKMUDEXBPPSJMNI-UHFFFAOYSA-N
MW318.53 g/mol
LogP6.55
Rot. Bonds13

About 1-phenyl-3-sulfanylidenetetradecan-1-one

1-phenyl-3-sulfanylidenetetradecan-1-one (PubChem CID 23346878) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is 1-phenyl-3-sulfanylidenetetradecan-1-one.

Molecular Properties

Compound Name1-phenyl-3-sulfanylidenetetradecan-1-one
PubChem CID23346878
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name1-phenyl-3-sulfanylidenetetradecan-1-one
SMILESCCCCCCCCCCCC(=S)CC(=O)c1ccccc1
InChIInChI=1S/C20H30OS/c1-2-3-4-5-6-7-8-9-13-16-19(22)17-20(21)18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyKMUDEXBPPSJMNI-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;1-phenyl-3-sulfanylideneicosan-1-one
CID 88785813
1-phenylheptadecan-1-one
CID 577626
1-phenylnonane-1,4-dione
CID 570990
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
ethane;1-phenylpentan-1-one
CID 143728184
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1,15-diphenylpentadecane-1,15-dione
CID 159981687
2-(hexylamino)-1-phenylethanone
CID 82101185
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
benzoic acid;octan-2-one
CID 174815510

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-sulfanylidenetetradecan-1-one?
The IUPAC name of 1-phenyl-3-sulfanylidenetetradecan-1-one (CID 23346878) is 1-phenyl-3-sulfanylidenetetradecan-1-one.
What is the SMILES notation for 1-phenyl-3-sulfanylidenetetradecan-1-one?
The canonical SMILES for 1-phenyl-3-sulfanylidenetetradecan-1-one is CCCCCCCCCCCC(=S)CC(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-3-sulfanylidenetetradecan-1-one?
The InChIKey is KMUDEXBPPSJMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30OS/c1-2-3-4-5-6-7-8-9-13-16-19(22)17-20(21)18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3.
What are the key properties of 1-phenyl-3-sulfanylidenetetradecan-1-one?
1-phenyl-3-sulfanylidenetetradecan-1-one has a molecular weight of 318.53 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-sulfanylidenetetradecan-1-one is sourced from PubChem (CID 23346878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).