1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol

C12H24O3S — CID 115806221

IUPAC1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol
SMILESCC1CCC(C(O)C(C)S(C)(=O)=O)CC1C
InChIInChI=1S/C12H24O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h8-13H,5-7H2,1-4H3
InChIKeyJGUIAVOVMZNMQP-UHFFFAOYSA-N
MW248.39 g/mol
LogP1.85
Rot. Bonds3

About 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol

1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol (PubChem CID 115806221) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol
PubChem CID115806221
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol
SMILESCC1CCC(C(O)C(C)S(C)(=O)=O)CC1C
InChIInChI=1S/C12H24O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h8-13H,5-7H2,1-4H3
InChIKeyJGUIAVOVMZNMQP-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride
CID 54477023
4-Methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105082569
4-Methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105082592
4-Methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105082645
4-Ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101751
4-Ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101776
4-Ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101851
3-Methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 114983827
3-Methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 114983840
3-Methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 114983873
(7-Fluoro-7-methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-yl)methanol
CID 115041494
1-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 20044168

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol (CID 115806221) is 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol is CC1CCC(C(O)C(C)S(C)(=O)=O)CC1C.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol?
The InChIKey is JGUIAVOVMZNMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h8-13H,5-7H2,1-4H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol?
1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol has a molecular weight of 248.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 115806221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).