thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol

C13H26O3S — CID 158944127

IUPACthiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol
SMILESCC1CC(C)C(O)C(C)C1.O=S1(=O)CCCC1
InChIInChI=1S/C9H18O.C4H8O2S/c1-6-4-7(2)9(10)8(3)5-6;5-7(6)3-1-2-4-7/h6-10H,4-5H2,1-3H3;1-4H2
InChIKeyJKPOLHQFKAEPII-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.24
Rot. Bonds

About thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol

thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol (PubChem CID 158944127) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Namethiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol
PubChem CID158944127
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Namethiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol
SMILESCC1CC(C)C(O)C(C)C1.O=S1(=O)CCCC1
InChIInChI=1S/C9H18O.C4H8O2S/c1-6-4-7(2)9(10)8(3)5-6;5-7(6)3-1-2-4-7/h6-10H,4-5H2,1-3H3;1-4H2
InChIKeyJKPOLHQFKAEPII-UHFFFAOYSA-N
XLogP2.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol with MolForge

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Related Compounds

4-Ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101776
7-Fluoro-7-methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115033318
1-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 20044168
4-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 57081542
[1-(2-Methylpropylsulfonyl)cyclohexyl]methanol
CID 58814953
2-(2-Butylsulfonylpropan-2-yl)cyclohexan-1-ol
CID 70093348
1-[5-(2-Methylpentyl)-1,1-dioxothiolan-2-yl]ethanol
CID 101161285
(3R,4S)-4-octyl-1,1-dioxothiolan-3-ol
CID 126657306
(3R)-1,1-dioxo-4-undecan-6-ylthiolan-3-ol
CID 126657349
4-(Tert-butylsulfonylmethyl)cyclohexan-1-ol
CID 163594266
(2R)-4-(ethylsulfanylmethyl)-2,6-dimethylcyclohexan-1-ol
CID 166463900
1-[4-(2-Methylpentyl)-1,1-dioxothiolan-2-yl]ethanol
CID 9964874

Frequently Asked Questions

What is the IUPAC name of thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol?
The IUPAC name of thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol (CID 158944127) is thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol.
What is the SMILES notation for thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol?
The canonical SMILES for thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol is CC1CC(C)C(O)C(C)C1.O=S1(=O)CCCC1.
What is the InChIKey of thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol?
The InChIKey is JKPOLHQFKAEPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C4H8O2S/c1-6-4-7(2)9(10)8(3)5-6;5-7(6)3-1-2-4-7/h6-10H,4-5H2,1-3H3;1-4H2.
What are the key properties of thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol?
thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol has a molecular weight of 262.41 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol is sourced from PubChem (CID 158944127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).