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

C17H17BrOS — CID 66418784

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
SMILESOC(CSc1cccc(Br)c1)CC1Cc2ccccc21
InChIInChI=1S/C17H17BrOS/c18-14-5-3-6-16(10-14)20-11-15(19)9-13-8-12-4-1-2-7-17(12)13/h1-7,10,13,15,19H,8-9,11H2
InChIKeyZSXDMTQIJQNVJK-UHFFFAOYSA-N
MW349.29 g/mol
LogP4.63
Rot. Bonds5

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol (PubChem CID 66418784) has the molecular formula C17H17BrOS and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
PubChem CID66418784
Molecular FormulaC17H17BrOS
Molecular Weight349.29 g/mol
Exact Mass348.02
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
SMILESOC(CSc1cccc(Br)c1)CC1Cc2ccccc21
InChIInChI=1S/C17H17BrOS/c18-14-5-3-6-16(10-14)20-11-15(19)9-13-8-12-4-1-2-7-17(12)13/h1-7,10,13,15,19H,8-9,11H2
InChIKeyZSXDMTQIJQNVJK-UHFFFAOYSA-N
XLogP4.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol with MolForge

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
CID 66419569
1-(3-bromophenyl)sulfanyl-3-cyclopentylpropan-2-ol
CID 66145491
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethanol
CID 107978498
1-(3-bromophenyl)sulfanylpent-4-en-2-ol
CID 66159404
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanol
CID 66395472
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
CID 116659873
1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol
CID 66143354
1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 66159990
5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pentane-1,4-diol
CID 106677838

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol (CID 66418784) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol is OC(CSc1cccc(Br)c1)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol?
The InChIKey is ZSXDMTQIJQNVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrOS/c18-14-5-3-6-16(10-14)20-11-15(19)9-13-8-12-4-1-2-7-17(12)13/h1-7,10,13,15,19H,8-9,11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol has a molecular weight of 349.29 g/mol, XLogP of 4.63, 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-(3-bromophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 66418784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).