1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol

C17H18OS — CID 66419569

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
SMILESOC(CSc1ccccc1)CC1Cc2ccccc21
InChIInChI=1S/C17H18OS/c18-15(12-19-16-7-2-1-3-8-16)11-14-10-13-6-4-5-9-17(13)14/h1-9,14-15,18H,10-12H2
InChIKeyVFMPBAIZVHJTEO-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.87
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol (PubChem CID 66419569) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
PubChem CID66419569
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
SMILESOC(CSc1ccccc1)CC1Cc2ccccc21
InChIInChI=1S/C17H18OS/c18-15(12-19-16-7-2-1-3-8-16)11-14-10-13-6-4-5-9-17(13)14/h1-9,14-15,18H,10-12H2
InChIKeyVFMPBAIZVHJTEO-UHFFFAOYSA-N
XLogP3.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol (CID 66419569) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol is OC(CSc1ccccc1)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol?
The InChIKey is VFMPBAIZVHJTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c18-15(12-19-16-7-2-1-3-8-16)11-14-10-13-6-4-5-9-17(13)14/h1-9,14-15,18H,10-12H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol has a molecular weight of 270.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 66419569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).