1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol

C17H19BrOS — CID 82973116

IUPAC1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol
SMILESCc1cc(C)cc(CSc2cc(Br)ccc2C(C)O)c1
InChIInChI=1S/C17H19BrOS/c1-11-6-12(2)8-14(7-11)10-20-17-9-15(18)4-5-16(17)13(3)19/h4-9,13,19H,10H2,1-3H3
InChIKeyVOVWWSSIXSCPDG-UHFFFAOYSA-N
MW351.31 g/mol
LogP5.41
Rot. Bonds4

About 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol

1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol (PubChem CID 82973116) has the molecular formula C17H19BrOS and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol
PubChem CID82973116
Molecular FormulaC17H19BrOS
Molecular Weight351.31 g/mol
Exact Mass350.03
IUPAC Name1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol
SMILESCc1cc(C)cc(CSc2cc(Br)ccc2C(C)O)c1
InChIInChI=1S/C17H19BrOS/c1-11-6-12(2)8-14(7-11)10-20-17-9-15(18)4-5-16(17)13(3)19/h4-9,13,19H,10H2,1-3H3
InChIKeyVOVWWSSIXSCPDG-UHFFFAOYSA-N
XLogP5.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol 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-bromo-2-(2-hydroxyethylsulfanyl)phenyl]ethanol
CID 82973483
(1R)-1-[4-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 102948817
1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]ethanol
CID 82972642
1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496624
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153
[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol
CID 63835874
(2,4-dibromophenyl)-(3,5-dimethylphenyl)methanol
CID 107947280
1-(4-bromo-2-methoxyphenyl)-2-(3,5-dimethylphenyl)ethanol
CID 114980288
(1S)-1-[5-[(3,5-dimethylphenyl)methylsulfanyl]-2-pyridinyl]ethanol
CID 83129531
1-[4-bromo-2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 102948306
(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
1-(4-bromo-2-cyclohexylsulfanylphenyl)ethanol
CID 82973779

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol (CID 82973116) is 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol is Cc1cc(C)cc(CSc2cc(Br)ccc2C(C)O)c1.
What is the InChIKey of 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol?
The InChIKey is VOVWWSSIXSCPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrOS/c1-11-6-12(2)8-14(7-11)10-20-17-9-15(18)4-5-16(17)13(3)19/h4-9,13,19H,10H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol?
1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol has a molecular weight of 351.31 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]ethanol is sourced from PubChem (CID 82973116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).