4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid

C11H18F2O2S — CID 143106081

IUPAC4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)SCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O2S/c1-8(2)16-7-10(9(14)15)3-5-11(12,13)6-4-10/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyGNQIXLVIRITKRK-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.41
Rot. Bonds4

About 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid

4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 143106081) has the molecular formula C11H18F2O2S and a molecular weight of 252.33 g/mol. Its IUPAC name is 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
PubChem CID143106081
Molecular FormulaC11H18F2O2S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)SCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O2S/c1-8(2)16-7-10(9(14)15)3-5-11(12,13)6-4-10/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyGNQIXLVIRITKRK-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
Ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
CID 58814859
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815103
Methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815119
S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate
CID 123571566
2-Methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid
CID 174648387
2-Methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid
CID 174660140
2-Methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid
CID 174660199
2-(3-Fluoropropylsulfanyl)-2-methylheptanoic acid
CID 174660211
2-(7,7-Difluoroheptylsulfanyl)-2-methylheptanoic acid
CID 174721827
2-(4,4-Difluoroheptylsulfanyl)-2-methylheptanoic acid
CID 174721842

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid (CID 143106081) is 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid is CC(C)SCC1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is GNQIXLVIRITKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2S/c1-8(2)16-7-10(9(14)15)3-5-11(12,13)6-4-10/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid?
4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 252.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143106081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).