1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol

C18H21BrOS — CID 66159990

IUPAC1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
SMILESCc1cc(C)c(CC(O)CSc2cccc(Br)c2)c(C)c1
InChIInChI=1S/C18H21BrOS/c1-12-7-13(2)18(14(3)8-12)10-16(20)11-21-17-6-4-5-15(19)9-17/h4-9,16,20H,10-11H2,1-3H3
InChIKeyYAQMCAVZCJIVAJ-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.07
Rot. Bonds5

About 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol

1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol (PubChem CID 66159990) has the molecular formula C18H21BrOS and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
PubChem CID66159990
Molecular FormulaC18H21BrOS
Molecular Weight365.34 g/mol
Exact Mass364.05
IUPAC Name1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
SMILESCc1cc(C)c(CC(O)CSc2cccc(Br)c2)c(C)c1
InChIInChI=1S/C18H21BrOS/c1-12-7-13(2)18(14(3)8-12)10-16(20)11-21-17-6-4-5-15(19)9-17/h4-9,16,20H,10-11H2,1-3H3
InChIKeyYAQMCAVZCJIVAJ-UHFFFAOYSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-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-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 66056671
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
1-(3-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-ol
CID 66143354
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanol
CID 66161169
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
1-(2-bromo-5-fluorophenyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
CID 66161561
1-(3-bromophenyl)sulfanyl-3-(5-chloro-2-fluorophenyl)propan-2-ol
CID 103048267
1-(3-bromophenyl)sulfanylpent-4-en-2-ol
CID 66159404
1-(3-bromophenyl)sulfanyl-3-(4-chloro-2-fluorophenyl)propan-2-ol
CID 114854776
1-(3-bromophenyl)sulfanyl-3-(2-chloro-3-fluorophenyl)propan-2-ol
CID 115983592
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66088143

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol (CID 66159990) is 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol is Cc1cc(C)c(CC(O)CSc2cccc(Br)c2)c(C)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol?
The InChIKey is YAQMCAVZCJIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrOS/c1-12-7-13(2)18(14(3)8-12)10-16(20)11-21-17-6-4-5-15(19)9-17/h4-9,16,20H,10-11H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol?
1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol has a molecular weight of 365.34 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol is sourced from PubChem (CID 66159990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).