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

C17H18OS — CID 66395472

IUPAC1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol
SMILESCC(O)c1cccc(SCC2Cc3ccccc32)c1
InChIInChI=1S/C17H18OS/c1-12(18)13-6-4-7-16(10-13)19-11-15-9-14-5-2-3-8-17(14)15/h2-8,10,12,15,18H,9,11H2,1H3
InChIKeyLNYKTIVFVCCGJS-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.17
Rot. Bonds4

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

1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol (PubChem CID 66395472) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol
PubChem CID66395472
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol
SMILESCC(O)c1cccc(SCC2Cc3ccccc32)c1
InChIInChI=1S/C17H18OS/c1-12(18)13-6-4-7-16(10-13)19-11-15-9-14-5-2-3-8-17(14)15/h2-8,10,12,15,18H,9,11H2,1H3
InChIKeyLNYKTIVFVCCGJS-UHFFFAOYSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol with MolForge

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Related Compounds

1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
CID 66397216
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
CID 66416936
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline
CID 79147573
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
CID 66418784
(1R)-1-(3-propylsulfanylphenyl)ethanol
CID 96718323
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
CID 66419569
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
1-(3-but-2-enylsulfanylphenyl)ethanol
CID 77055275
2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665949
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline
CID 79528327
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66416842

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol (CID 66395472) is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol is CC(O)c1cccc(SCC2Cc3ccccc32)c1.
What is the InChIKey of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol?
The InChIKey is LNYKTIVFVCCGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-12(18)13-6-4-7-16(10-13)19-11-15-9-14-5-2-3-8-17(14)15/h2-8,10,12,15,18H,9,11H2,1H3.
What are the key properties of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol?
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol has a molecular weight of 270.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 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]ethanol is sourced from PubChem (CID 66395472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).