(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol

C15H21BrO3S — CID 115822100

IUPAC(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
SMILESCc1c(Br)cccc1C(O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H21BrO3S/c1-10-13(7-4-8-14(10)16)15(17)11-5-3-6-12(9-11)20(2,18)19/h4,7-8,11-12,15,17H,3,5-6,9H2,1-2H3
InChIKeyCKYNNTHAEYDETQ-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.39
Rot. Bonds3

About (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol

(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol (PubChem CID 115822100) has the molecular formula C15H21BrO3S and a molecular weight of 361.30 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
PubChem CID115822100
Molecular FormulaC15H21BrO3S
Molecular Weight361.30 g/mol
Exact Mass360.04
IUPAC Name(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
SMILESCc1c(Br)cccc1C(O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H21BrO3S/c1-10-13(7-4-8-14(10)16)15(17)11-5-3-6-12(9-11)20(2,18)19/h4,7-8,11-12,15,17H,3,5-6,9H2,1-2H3
InChIKeyCKYNNTHAEYDETQ-UHFFFAOYSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822026
(2-bromo-4-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822082
(4-bromo-3,5-dimethylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 114329804
(2-bromo-3-methylphenyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 107985228
(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 82703710
[(2,3-dimethylphenyl)-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105324176
(2-bromo-3-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 105014355
(2,5-dichlorothiophen-3-yl)-(3-methylsulfonylcyclohexyl)methanol
CID 107969794
(4-bromo-5-chlorothiophen-2-yl)-(3-methylsulfonylcyclohexyl)methanol
CID 102830337
1-(2-fluoro-3-methylphenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014244
(2,6-dimethyl-4-pyridinyl)-(3-methylsulfonylcyclohexyl)methanol
CID 107502764
(3-methylsulfonylcyclohexyl)-pyrazolo[1,5-a]pyridin-3-ylmethanol
CID 103129058

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol?
The IUPAC name of (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol (CID 115822100) is (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol?
The canonical SMILES for (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol is Cc1c(Br)cccc1C(O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol?
The InChIKey is CKYNNTHAEYDETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3S/c1-10-13(7-4-8-14(10)16)15(17)11-5-3-6-12(9-11)20(2,18)19/h4,7-8,11-12,15,17H,3,5-6,9H2,1-2H3.
What are the key properties of (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol?
(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol has a molecular weight of 361.30 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol is sourced from PubChem (CID 115822100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).