3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid

C16H14O2S — CID 66416936

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(SCC2Cc3ccccc32)c1
InChIInChI=1S/C16H14O2S/c17-16(18)12-5-3-6-14(9-12)19-10-13-8-11-4-1-2-7-15(11)13/h1-7,9,13H,8,10H2,(H,17,18)
InChIKeyLJOBMSWMLZSXAV-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.82
Rot. Bonds4

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid (PubChem CID 66416936) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
PubChem CID66416936
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(SCC2Cc3ccccc32)c1
InChIInChI=1S/C16H14O2S/c17-16(18)12-5-3-6-14(9-12)19-10-13-8-11-4-1-2-7-15(11)13/h1-7,9,13H,8,10H2,(H,17,18)
InChIKeyLJOBMSWMLZSXAV-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid (CID 66416936) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid is O=C(O)c1cccc(SCC2Cc3ccccc32)c1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid?
The InChIKey is LJOBMSWMLZSXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c17-16(18)12-5-3-6-14(9-12)19-10-13-8-11-4-1-2-7-15(11)13/h1-7,9,13H,8,10H2,(H,17,18).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid has a molecular weight of 270.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 66416936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).