1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol

C12H24O4S — CID 103455003

IUPAC1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
SMILESCCCC(O)C(O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H24O4S/c1-3-5-11(13)12(14)9-6-4-7-10(8-9)17(2,15)16/h9-14H,3-8H2,1-2H3
InChIKeyNNLFHLVMVBNNGE-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.11
Rot. Bonds5

About 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol

1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol (PubChem CID 103455003) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol.

Molecular Properties

Compound Name1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
PubChem CID103455003
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
SMILESCCCC(O)C(O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H24O4S/c1-3-5-11(13)12(14)9-6-4-7-10(8-9)17(2,15)16/h9-14H,3-8H2,1-2H3
InChIKeyNNLFHLVMVBNNGE-UHFFFAOYSA-N
XLogP1.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutylpentane-1,2-diol
CID 103454869
2-cyclopropyl-2-ethoxy-1-(3-methylsulfonylcyclohexyl)ethanol
CID 116712704
2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol
CID 115822140
N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-propylpentan-1-amine
CID 105014322
cyclooctyl-(3-methylsulfonylcyclohexyl)methanol
CID 80604080
N-ethyl-2-methyl-1-(3-methylsulfonylcyclohexyl)pentan-1-amine
CID 105014334
(4-ethoxyoxan-4-yl)-(3-methylsulfonylcyclohexyl)methanol
CID 116754107
N-ethyl-1-(3-methylsulfonylcyclohexyl)octan-1-amine
CID 105014365
1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol
CID 103459516
[cyclopentyl-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105204403
(2R)-2-amino-2-(3-methylsulfonylcyclohexyl)acetic acid
CID 106702897
dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate
CID 103972496

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol?
The IUPAC name of 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol (CID 103455003) is 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol.
What is the SMILES notation for 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol?
The canonical SMILES for 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol is CCCC(O)C(O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol?
The InChIKey is NNLFHLVMVBNNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-3-5-11(13)12(14)9-6-4-7-10(8-9)17(2,15)16/h9-14H,3-8H2,1-2H3.
What are the key properties of 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol?
1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol has a molecular weight of 264.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol is sourced from PubChem (CID 103455003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).