(3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol

C14H26O3S — CID 115806093

IUPAC(3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol
SMILESCC1CCC(C(O)C2CCCCS2(=O)=O)CC1C
InChIInChI=1S/C14H26O3S/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-18(13,16)17/h10-15H,3-9H2,1-2H3
InChIKeyCHCQRAKZICFUKL-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.39
Rot. Bonds2

About (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol

(3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol (PubChem CID 115806093) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol
PubChem CID115806093
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name(3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol
SMILESCC1CCC(C(O)C2CCCCS2(=O)=O)CC1C
InChIInChI=1S/C14H26O3S/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-18(13,16)17/h10-15H,3-9H2,1-2H3
InChIKeyCHCQRAKZICFUKL-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101751
4-Ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101851
(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
4-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 57081542
2-(6,6-Dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol
CID 69476426
2-(2-Butylsulfonylpropan-2-yl)cyclohexan-1-ol
CID 70093348
1-(4-Cyclohexylsulfonylcyclohexyl)ethanol
CID 141849674
2-[4-(3-Methylsulfonylpropyl)cyclohexyl]ethanol
CID 147916125
[4-(Ethylsulfonylmethyl)cyclohexyl]methanol
CID 157595642
2-methyloctahydro-2H-thiochromen-4-ol 1,1-dioxide
CID 13664752
2-(2-Ethylsulfonylethyl)-4-propan-2-ylcyclohexan-1-ol
CID 55106625

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol?
The IUPAC name of (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol (CID 115806093) is (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol.
What is the SMILES notation for (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol?
The canonical SMILES for (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol is CC1CCC(C(O)C2CCCCS2(=O)=O)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol?
The InChIKey is CHCQRAKZICFUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-18(13,16)17/h10-15H,3-9H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol?
(3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol has a molecular weight of 274.43 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol is sourced from PubChem (CID 115806093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).