2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol

C14H28OS — CID 65136531

IUPAC2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol
SMILESCCC(C)SCC(O)C1CCC(C)C(C)C1
InChIInChI=1S/C14H28OS/c1-5-12(4)16-9-14(15)13-7-6-10(2)11(3)8-13/h10-15H,5-9H2,1-4H3
InChIKeyOXMQXUCANHEBDD-UHFFFAOYSA-N
MW244.44 g/mol
LogP3.95
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol

2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol (PubChem CID 65136531) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol
PubChem CID65136531
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol
SMILESCCC(C)SCC(O)C1CCC(C)C(C)C1
InChIInChI=1S/C14H28OS/c1-5-12(4)16-9-14(15)13-7-6-10(2)11(3)8-13/h10-15H,5-9H2,1-4H3
InChIKeyOXMQXUCANHEBDD-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol (CID 65136531) is 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol is CCC(C)SCC(O)C1CCC(C)C(C)C1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol?
The InChIKey is OXMQXUCANHEBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-5-12(4)16-9-14(15)13-7-6-10(2)11(3)8-13/h10-15H,5-9H2,1-4H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol?
2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol has a molecular weight of 244.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol is sourced from PubChem (CID 65136531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).