2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid

C11H18O2S — CID 130494260

IUPAC2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C11H18O2S/c1-11(2,10(12)13)14-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyXSYNGBXUNUSXDZ-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.77
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid

2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid (PubChem CID 130494260) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid
PubChem CID130494260
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C11H18O2S/c1-11(2,10(12)13)14-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyXSYNGBXUNUSXDZ-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropan-1-ol
CID 130708735
bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione
CID 87474944
2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid
CID 116516565
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
2-nitrososulfanylbicyclo[2.2.1]heptane
CID 162522476
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
N-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxamide
CID 82726517
2-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylbutanoic acid
CID 78948127
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanamide
CID 98231847
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid (CID 130494260) is 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid is CC(C)(SC1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid?
The InChIKey is XSYNGBXUNUSXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-11(2,10(12)13)14-9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid?
2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid has a molecular weight of 214.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 130494260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).