2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid

C11H20O2S — CID 63100313

IUPAC2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid
SMILESCCC(C)SC1CCCCC1C(=O)O
InChIInChI=1S/C11H20O2S/c1-3-8(2)14-10-7-5-4-6-9(10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyVFGFBNQHMUSNRG-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.16
Rot. Bonds4

About 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid

2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 63100313) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid
PubChem CID63100313
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid
SMILESCCC(C)SC1CCCCC1C(=O)O
InChIInChI=1S/C11H20O2S/c1-3-8(2)14-10-7-5-4-6-9(10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyVFGFBNQHMUSNRG-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid
CID 107760783
2-(1-aminopropan-2-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80997344
2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid
CID 63097716
2-methylsulfanylcycloheptane-1-carboxylic acid
CID 63098267
2-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
CID 107760861
2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
CID 66137766
2-(butan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79694697
2-butan-2-ylsulfanyl-N-ethylcyclooctan-1-amine
CID 64613411
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
2-pentylsulfanylcyclopentane-1-carboxylic acid
CID 107760766
2-(3-ethylpentan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63841768
trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid
CID 21128560

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid (CID 63100313) is 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid is CCC(C)SC1CCCCC1C(=O)O.
What is the InChIKey of 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is VFGFBNQHMUSNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-8(2)14-10-7-5-4-6-9(10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid?
2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 216.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63100313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).