2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane

C11H22S2 — CID 21044097

IUPAC2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane
SMILESCSC1CC(SC)C(C)C(C)C1C
InChIInChI=1S/C11H22S2/c1-7-8(2)10(12-4)6-11(13-5)9(7)3/h7-11H,6H2,1-5H3
InChIKeyPGADMBPIHRITIH-UHFFFAOYSA-N
MW218.43 g/mol
LogP3.76
Rot. Bonds2

About 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane

2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane (PubChem CID 21044097) has the molecular formula C11H22S2 and a molecular weight of 218.43 g/mol. Its IUPAC name is 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane.

Molecular Properties

Compound Name2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane
PubChem CID21044097
Molecular FormulaC11H22S2
Molecular Weight218.43 g/mol
Exact Mass218.12
IUPAC Name2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane
SMILESCSC1CC(SC)C(C)C(C)C1C
InChIInChI=1S/C11H22S2/c1-7-8(2)10(12-4)6-11(13-5)9(7)3/h7-11H,6H2,1-5H3
InChIKeyPGADMBPIHRITIH-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane?
The IUPAC name of 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane (CID 21044097) is 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane.
What is the SMILES notation for 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane?
The canonical SMILES for 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane is CSC1CC(SC)C(C)C(C)C1C.
What is the InChIKey of 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane?
The InChIKey is PGADMBPIHRITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S2/c1-7-8(2)10(12-4)6-11(13-5)9(7)3/h7-11H,6H2,1-5H3.
What are the key properties of 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane?
2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane has a molecular weight of 218.43 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-1,5-bis(methylsulfanyl)cyclohexane is sourced from PubChem (CID 21044097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).