1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone

C14H14OS — CID 145041616

IUPAC1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone
SMILESO=C(CS)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C14H14OS/c15-14(10-16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h2,4-9,16H,1,3,10H2
InChIKeyXFOIWSWMEXBHCQ-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.53
Rot. Bonds3

About 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone

1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone (PubChem CID 145041616) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone
PubChem CID145041616
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone
SMILESO=C(CS)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C14H14OS/c15-14(10-16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h2,4-9,16H,1,3,10H2
InChIKeyXFOIWSWMEXBHCQ-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate
CID 144772769
(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 143702960
1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene
CID 70308724
1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one
CID 143289917
acetaldehyde;1-cyclohexa-1,5-dien-1-yl-4-methylbenzene;propane
CID 168915570
1-(3-cyclohexa-1,5-dien-1-ylphenyl)ethanone
CID 126694355
1-(4-aminophenyl)-2-sulfanylethanone
CID 89175546
1-cyclohexa-1,5-dien-1-yl-4-propan-2-ylbenzene;ethane
CID 142540149
N-(4-cyclohexa-1,5-dien-1-ylphenyl)methanesulfonamide
CID 129312965
4-cyclohexa-1,5-dien-1-yl-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 145265295
8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol
CID 142981816
1-cyclohexa-1,5-dien-1-yl-4-heptylbenzene
CID 145496563

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone (CID 145041616) is 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone is O=C(CS)c1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone?
The InChIKey is XFOIWSWMEXBHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c15-14(10-16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h2,4-9,16H,1,3,10H2.
What are the key properties of 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone?
1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone has a molecular weight of 230.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-sulfanylethanone is sourced from PubChem (CID 145041616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).