4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid

C16H30O2S — CID 107760845

IUPAC4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCSC1CC(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C16H30O2S/c1-11(2)8-9-19-14-10-12(16(3,4)5)6-7-13(14)15(17)18/h11-14H,6-10H2,1-5H3,(H,17,18)
InChIKeyJDLQDEQTMMPGEB-UHFFFAOYSA-N
MW286.48 g/mol
LogP4.68
Rot. Bonds5

About 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 107760845) has the molecular formula C16H30O2S and a molecular weight of 286.48 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID107760845
Molecular FormulaC16H30O2S
Molecular Weight286.48 g/mol
Exact Mass286.20
IUPAC Name4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCSC1CC(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C16H30O2S/c1-11(2)8-9-19-14-10-12(16(3,4)5)6-7-13(14)15(17)18/h11-14H,6-10H2,1-5H3,(H,17,18)
InChIKeyJDLQDEQTMMPGEB-UHFFFAOYSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
CID 107760861
4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid
CID 63529989
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098596
4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid
CID 63068566
2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid
CID 63529485
[4-tert-butyl-2-(2-methylpropylsulfanyl)cyclohexyl]methanamine
CID 43529830
4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid
CID 81020996
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methylcyclohexane-1-carboxylic acid
CID 66104555
2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
CID 66137766
2-(3-methylbutylsulfanyl)cyclohexan-1-ol
CID 107751872
4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid
CID 81021571

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid (CID 107760845) is 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid is CC(C)CCSC1CC(C(C)(C)C)CCC1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is JDLQDEQTMMPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S/c1-11(2)8-9-19-14-10-12(16(3,4)5)6-7-13(14)15(17)18/h11-14H,6-10H2,1-5H3,(H,17,18).
What are the key properties of 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 286.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107760845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).