(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane

C13H22S — CID 146233668

IUPAC(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane
SMILESCC1CC2CCC1CC1CS[C@@H](C2)C1
InChIInChI=1S/C13H22S/c1-9-4-10-2-3-12(9)5-11-7-13(6-10)14-8-11/h9-13H,2-8H2,1H3/t9?,10?,11?,12?,13-/m0/s1
InChIKeyGQSRHPFAXWTGGT-XHFUNPKLSA-N
MW210.39 g/mol
LogP3.95
Rot. Bonds

About (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane

(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane (PubChem CID 146233668) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane.

Molecular Properties

Compound Name(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane
PubChem CID146233668
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane
SMILESCC1CC2CCC1CC1CS[C@@H](C2)C1
InChIInChI=1S/C13H22S/c1-9-4-10-2-3-12(9)5-11-7-13(6-10)14-8-11/h9-13H,2-8H2,1H3/t9?,10?,11?,12?,13-/m0/s1
InChIKeyGQSRHPFAXWTGGT-XHFUNPKLSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane
CID 98050554
ethane;(1R,2R,4R)-2-methylbicyclo[2.2.1]heptane
CID 159184237
(2S)-2-methylbicyclo[2.2.1]heptane;propane
CID 157354285
ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane
CID 158423545
2-methylbicyclo[2.2.1]heptane;methylcycloheptane;methylcyclohexane;methylcyclopentane
CID 159125813
(1S,4R,5R,8S)-5,13-dimethyltricyclo[6.5.1.14,10]pentadecane
CID 58625736
(5S)-2-methylbicyclo[3.2.1]octane
CID 154516111
(1S,6R)-4-methyl-5-thiatricyclo[4.4.1.03,8]undecane
CID 146416671
4,5-dimethyltricyclo[6.2.1.13,6]dodecane
CID 59550450
bis(2-methylbicyclo[2.2.1]heptane);7-methylbicyclo[2.2.1]heptane;6-methylbicyclo[3.2.2]nonane;bis(2-methylbicyclo[3.2.1]octane);bis(3-methylbicyclo[3.2.1]octane);1-methyltricyclo[4.3.1.13,8]undecane
CID 159187687
(1S,2S,4R,6S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,6-dimethylcyclohexan-1-ol
CID 124775126
methane;(2S)-2-methylbicyclo[3.3.1]nonane
CID 165048741

Frequently Asked Questions

What is the IUPAC name of (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane?
The IUPAC name of (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane (CID 146233668) is (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane.
What is the SMILES notation for (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane?
The canonical SMILES for (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane is CC1CC2CCC1CC1CS[C@@H](C2)C1.
What is the InChIKey of (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane?
The InChIKey is GQSRHPFAXWTGGT-XHFUNPKLSA-N. The full InChI is InChI=1S/C13H22S/c1-9-4-10-2-3-12(9)5-11-7-13(6-10)14-8-11/h9-13H,2-8H2,1H3/t9?,10?,11?,12?,13-/m0/s1.
What are the key properties of (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane?
(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane has a molecular weight of 210.39 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane is sourced from PubChem (CID 146233668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).