trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane

C12H24S2 — CID 6427463

IUPACtrans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane
SMILESCS[C@@H]1C(C)CCC(C(C)C)[C@H]1SC
InChIInChI=1S/C12H24S2/c1-8(2)10-7-6-9(3)11(13-4)12(10)14-5/h8-12H,6-7H2,1-5H3/t9?,10?,11-,12-/m1/s1
InChIKeyWYXMBTZBVVOMRW-KIDURHIOSA-N
MW232.46 g/mol
LogP4.15
Rot. Bonds3

About trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane

trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane (PubChem CID 6427463) has the molecular formula C12H24S2 and a molecular weight of 232.46 g/mol. Its IUPAC name is trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Nametrans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane
PubChem CID6427463
Molecular FormulaC12H24S2
Molecular Weight232.46 g/mol
Exact Mass232.13
IUPAC Nametrans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane
SMILESCS[C@@H]1C(C)CCC(C(C)C)[C@H]1SC
InChIInChI=1S/C12H24S2/c1-8(2)10-7-6-9(3)11(13-4)12(10)14-5/h8-12H,6-7H2,1-5H3/t9?,10?,11-,12-/m1/s1
InChIKeyWYXMBTZBVVOMRW-KIDURHIOSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Mercapto-beta,4-dimethylcyclohexaneethanethiol
CID 20936
1,5-Dithiaspiro[5.5]undecane, 10-methyl-7-(1-methylethyl)-
CID 594637
9-Methyl-6-propan-2-yl-1,4-dithiaspiro[4.5]decane
CID 12794267
p-Menth-3-yl methyl sulphide
CID 12326071
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiocyanate
CID 11008891
(6s,9r)-6-(1-Methylethyl)-9methyl-1,4-dithiaspiro[4,5]decane
CID 11107170
(1S,2S,4R)-4-methyl-2-methylsulfanyl-1-propan-2-ylcyclohexane
CID 12326074
(6R,9S)-9-methyl-6-propan-2-yl-1,4-dithiaspiro[4.5]decane
CID 101998925
(8S,11R)-8-methyl-11-propan-2-yl-1,5-dithiaspiro[5.5]undecane
CID 101998926
Methyl(2-(4-methyl-3-(methylthio)cyclohexyl)propyl)sulfane
CID 134128385
(9R)-9-methyl-6-propan-2-yl-1,4-dithiaspiro[4.5]decane
CID 134986345
4,7,7-Trimethyl-6-methylsulfanyl-6-thioniabicyclo[3.2.1]octane
CID 138975880

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane?
The IUPAC name of trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane (CID 6427463) is trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane.
What is the SMILES notation for trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane?
The canonical SMILES for trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane is CS[C@@H]1C(C)CCC(C(C)C)[C@H]1SC.
What is the InChIKey of trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane?
The InChIKey is WYXMBTZBVVOMRW-KIDURHIOSA-N. The full InChI is InChI=1S/C12H24S2/c1-8(2)10-7-6-9(3)11(13-4)12(10)14-5/h8-12H,6-7H2,1-5H3/t9?,10?,11-,12-/m1/s1.
What are the key properties of trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane?
trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane has a molecular weight of 232.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-1-methyl-2,3-bis(methylsulfanyl)-4-propan-2-ylcyclohexane is sourced from PubChem (CID 6427463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).