(1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol

C13H24O3S — CID 115805272

IUPAC(1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol
SMILESCC1CCC(C(O)C2CCCCS2(=O)=O)CC1
InChIInChI=1S/C13H24O3S/c1-10-5-7-11(8-6-10)13(14)12-4-2-3-9-17(12,15)16/h10-14H,2-9H2,1H3
InChIKeySPRBYRMILDQPMJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.14
Rot. Bonds2

About (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol

(1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol (PubChem CID 115805272) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol
PubChem CID115805272
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name(1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol
SMILESCC1CCC(C(O)C2CCCCS2(=O)=O)CC1
InChIInChI=1S/C13H24O3S/c1-10-5-7-11(8-6-10)13(14)12-4-2-3-9-17(12,15)16/h10-14H,2-9H2,1H3
InChIKeySPRBYRMILDQPMJ-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-cyclohexyl-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol
CID 135062102
4-Methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105082645
1-(4,4-Difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
CID 105101775
4-Ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101776
4-Ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101851
4-(1,1-Dioxothian-3-yl)-3-fluorobutan-2-ol
CID 105482103
4-(1,1-Dioxothian-3-yl)-3,3-difluorobutan-2-ol
CID 105503717
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
4-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 57081542
4-Cyclohexyl-1-cyclohexylsulfonylbutan-2-ol
CID 57160555

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol?
The IUPAC name of (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol (CID 115805272) is (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol?
The canonical SMILES for (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol is CC1CCC(C(O)C2CCCCS2(=O)=O)CC1.
What is the InChIKey of (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol?
The InChIKey is SPRBYRMILDQPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-10-5-7-11(8-6-10)13(14)12-4-2-3-9-17(12,15)16/h10-14H,2-9H2,1H3.
What are the key properties of (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol?
(1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol has a molecular weight of 260.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(4-methylcyclohexyl)methanol is sourced from PubChem (CID 115805272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).