1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone

C17H16OS — CID 66397216

IUPAC1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCC2Cc3ccccc32)c1
InChIInChI=1S/C17H16OS/c1-12(18)13-6-4-7-16(10-13)19-11-15-9-14-5-2-3-8-17(14)15/h2-8,10,15H,9,11H2,1H3
InChIKeyINNYRURKDNKEJN-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.32
Rot. Bonds4

About 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone

1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone (PubChem CID 66397216) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
PubChem CID66397216
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCC2Cc3ccccc32)c1
InChIInChI=1S/C17H16OS/c1-12(18)13-6-4-7-16(10-13)19-11-15-9-14-5-2-3-8-17(14)15/h2-8,10,15H,9,11H2,1H3
InChIKeyINNYRURKDNKEJN-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
CID 66416936
1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone
CID 79229444
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol
CID 66395472
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone
CID 79226538
1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
CID 103140399
1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone
CID 64661703
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66416842
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
CID 64660695
N-(3-acetylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64857039
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone (CID 66397216) is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone is CC(=O)c1cccc(SCC2Cc3ccccc32)c1.
What is the InChIKey of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone?
The InChIKey is INNYRURKDNKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c1-12(18)13-6-4-7-16(10-13)19-11-15-9-14-5-2-3-8-17(14)15/h2-8,10,15H,9,11H2,1H3.
What are the key properties of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone?
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone has a molecular weight of 268.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 66397216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).