[6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol

C12H22O3S — CID 135044070

IUPAC[6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol
SMILESCS(=O)COC1(CO)CCC2CC1C2(C)C
InChIInChI=1S/C12H22O3S/c1-11(2)9-4-5-12(7-13,10(11)6-9)15-8-16(3)14/h9-10,13H,4-8H2,1-3H3
InChIKeyMOHLIAMIYIHOJJ-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.53
Rot. Bonds4

About [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol

[6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol (PubChem CID 135044070) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol.

Molecular Properties

Compound Name[6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol
PubChem CID135044070
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name[6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol
SMILESCS(=O)COC1(CO)CCC2CC1C2(C)C
InChIInChI=1S/C12H22O3S/c1-11(2)9-4-5-12(7-13,10(11)6-9)15-8-16(3)14/h9-10,13H,4-8H2,1-3H3
InChIKeyMOHLIAMIYIHOJJ-UHFFFAOYSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol with MolForge

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Related Compounds

CID 101109810
CID 101109810
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
2-(2-hydroxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 130151891
(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 98059544
2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal
CID 177223499
2-(dimethylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
CID 131098092
ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
CID 139266075
methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
CID 165447665
(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 59952678
1'-ethyl-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-cyclobutane]-1'-ol
CID 142311973

Frequently Asked Questions

What is the IUPAC name of [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol?
The IUPAC name of [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol (CID 135044070) is [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol.
What is the SMILES notation for [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol?
The canonical SMILES for [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol is CS(=O)COC1(CO)CCC2CC1C2(C)C.
What is the InChIKey of [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol?
The InChIKey is MOHLIAMIYIHOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-11(2)9-4-5-12(7-13,10(11)6-9)15-8-16(3)14/h9-10,13H,4-8H2,1-3H3.
What are the key properties of [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol?
[6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol has a molecular weight of 246.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-dimethyl-2-(methylsulfinylmethoxy)-2-bicyclo[3.1.1]heptanyl]methanol is sourced from PubChem (CID 135044070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).