1-tert-butyl-4-methylsulfanylcyclohexane

C11H22S — CID 12627267

IUPAC1-tert-butyl-4-methylsulfanylcyclohexane
SMILESCSC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C11H22S/c1-11(2,3)9-5-7-10(12-4)8-6-9/h9-10H,5-8H2,1-4H3
InChIKeyWEQJJYFPRCKISP-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.95
Rot. Bonds1

About 1-tert-butyl-4-methylsulfanylcyclohexane

1-tert-butyl-4-methylsulfanylcyclohexane (PubChem CID 12627267) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 1-tert-butyl-4-methylsulfanylcyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-methylsulfanylcyclohexane
PubChem CID12627267
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name1-tert-butyl-4-methylsulfanylcyclohexane
SMILESCSC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C11H22S/c1-11(2,3)9-5-7-10(12-4)8-6-9/h9-10H,5-8H2,1-4H3
InChIKeyWEQJJYFPRCKISP-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylsulfanylcyclohexane?
The IUPAC name of 1-tert-butyl-4-methylsulfanylcyclohexane (CID 12627267) is 1-tert-butyl-4-methylsulfanylcyclohexane.
What is the SMILES notation for 1-tert-butyl-4-methylsulfanylcyclohexane?
The canonical SMILES for 1-tert-butyl-4-methylsulfanylcyclohexane is CSC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylsulfanylcyclohexane?
The InChIKey is WEQJJYFPRCKISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-11(2,3)9-5-7-10(12-4)8-6-9/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-methylsulfanylcyclohexane?
1-tert-butyl-4-methylsulfanylcyclohexane has a molecular weight of 186.36 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylsulfanylcyclohexane is sourced from PubChem (CID 12627267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).