1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one

C16H18OS — CID 170608093

IUPAC1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SCC2=CC=CCC2)cc1
InChIInChI=1S/C16H18OS/c1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13/h3-4,6,8-11H,2,5,7,12H2,1H3
InChIKeyJTYAWUZJQWIXDT-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one

1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one (PubChem CID 170608093) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one
PubChem CID170608093
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SCC2=CC=CCC2)cc1
InChIInChI=1S/C16H18OS/c1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13/h3-4,6,8-11H,2,5,7,12H2,1H3
InChIKeyJTYAWUZJQWIXDT-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one
CID 82164528
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
1-(4-cyclopentylsulfanylphenyl)propan-1-one
CID 82496466
lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate
CID 158032349
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
3-(4-propanoylphenyl)sulfanylbutan-2-one
CID 82164508
1-(4-aminophenyl)propan-1-one
CID 6270
1-[4-(1-bromoethyl)phenyl]propan-1-one
CID 174776199
1-(4-propanoylphenyl)piperidin-4-one
CID 83779934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one (CID 170608093) is 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one is CCC(=O)c1ccc(SCC2=CC=CCC2)cc1.
What is the InChIKey of 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one?
The InChIKey is JTYAWUZJQWIXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13/h3-4,6,8-11H,2,5,7,12H2,1H3.
What are the key properties of 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one?
1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one has a molecular weight of 258.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 170608093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).