1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane

C11H22OS — CID 104863820

IUPAC1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane
SMILESCSCCOC1CCC(C)C(C)C1
InChIInChI=1S/C11H22OS/c1-9-4-5-11(8-10(9)2)12-6-7-13-3/h9-11H,4-8H2,1-3H3
InChIKeyJJNMETJOTKBZTN-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.19
Rot. Bonds4

About 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane

1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane (PubChem CID 104863820) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane.

Molecular Properties

Compound Name1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane
PubChem CID104863820
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane
SMILESCSCCOC1CCC(C)C(C)C1
InChIInChI=1S/C11H22OS/c1-9-4-5-11(8-10(9)2)12-6-7-13-3/h9-11H,4-8H2,1-3H3
InChIKeyJJNMETJOTKBZTN-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane?
The IUPAC name of 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane (CID 104863820) is 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane.
What is the SMILES notation for 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane?
The canonical SMILES for 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane is CSCCOC1CCC(C)C(C)C1.
What is the InChIKey of 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane?
The InChIKey is JJNMETJOTKBZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-9-4-5-11(8-10(9)2)12-6-7-13-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane?
1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane has a molecular weight of 202.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane is sourced from PubChem (CID 104863820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).