2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol

C14H28OS — CID 65132930

IUPAC2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol
SMILESCC1CCC(C(O)CSC(C)(C)C)CC1C
InChIInChI=1S/C14H28OS/c1-10-6-7-12(8-11(10)2)13(15)9-16-14(3,4)5/h10-13,15H,6-9H2,1-5H3
InChIKeyQROHMXDBJPSJDX-UHFFFAOYSA-N
MW244.44 g/mol
LogP3.95
Rot. Bonds3

About 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol

2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol (PubChem CID 65132930) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol
PubChem CID65132930
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol
SMILESCC1CCC(C(O)CSC(C)(C)C)CC1C
InChIInChI=1S/C14H28OS/c1-10-6-7-12(8-11(10)2)13(15)9-16-14(3,4)5/h10-13,15H,6-9H2,1-5H3
InChIKeyQROHMXDBJPSJDX-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol?
The IUPAC name of 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol (CID 65132930) is 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol?
The canonical SMILES for 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol is CC1CCC(C(O)CSC(C)(C)C)CC1C.
What is the InChIKey of 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol?
The InChIKey is QROHMXDBJPSJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-10-6-7-12(8-11(10)2)13(15)9-16-14(3,4)5/h10-13,15H,6-9H2,1-5H3.
What are the key properties of 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol?
2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol has a molecular weight of 244.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanol is sourced from PubChem (CID 65132930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).