1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol

C13H17BrOS — CID 114473926

IUPAC1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol
SMILESC=C(C)CCC(O)CSc1ccccc1Br
InChIInChI=1S/C13H17BrOS/c1-10(2)7-8-11(15)9-16-13-6-4-3-5-12(13)14/h3-6,11,15H,1,7-9H2,2H3
InChIKeyHLSISOVZEBMFTL-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.26
Rot. Bonds6

About 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol

1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol (PubChem CID 114473926) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol
PubChem CID114473926
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol
SMILESC=C(C)CCC(O)CSc1ccccc1Br
InChIInChI=1S/C13H17BrOS/c1-10(2)7-8-11(15)9-16-13-6-4-3-5-12(13)14/h3-6,11,15H,1,7-9H2,2H3
InChIKeyHLSISOVZEBMFTL-UHFFFAOYSA-N
XLogP4.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromophenyl)sulfanylpentan-2-ol
CID 66144436
1-(2-bromophenyl)sulfanylheptan-2-ol
CID 66144629
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
CID 66145610
1-(2-bromophenyl)sulfanylpent-4-en-2-ol
CID 66145032
1-(2-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79186666
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-ol
CID 66142881
2-(2-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanol
CID 66144447
2-(2-bromophenyl)sulfanyl-1-(2-chlorophenyl)ethanol
CID 66145607
1-(3-bromo-4-fluorophenyl)-3-(2-bromophenyl)sulfanylpropan-2-ol
CID 66145409
1-(2-bromophenyl)sulfanyl-3-(4-iodophenyl)propan-2-ol
CID 66143470
1-(2-bromophenyl)sulfanyl-3-(2,5-difluorophenyl)propan-2-ol
CID 66145226
3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
CID 45158759

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol (CID 114473926) is 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol is C=C(C)CCC(O)CSc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol?
The InChIKey is HLSISOVZEBMFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-10(2)7-8-11(15)9-16-13-6-4-3-5-12(13)14/h3-6,11,15H,1,7-9H2,2H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol?
1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol has a molecular weight of 301.25 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol is sourced from PubChem (CID 114473926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).