3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid

C12H20O2S — CID 79553861

IUPAC3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCC1CC2CCC1C2
InChIInChI=1S/C12H20O2S/c1-8(4-12(13)14)15-7-11-6-9-2-3-10(11)5-9/h8-11H,2-7H2,1H3,(H,13,14)
InChIKeyADOLKVSDOVKOAB-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.02
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid

3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid (PubChem CID 79553861) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
PubChem CID79553861
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCC1CC2CCC1C2
InChIInChI=1S/C12H20O2S/c1-8(4-12(13)14)15-7-11-6-9-2-3-10(11)5-9/h8-11H,2-7H2,1H3,(H,13,14)
InChIKeyADOLKVSDOVKOAB-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136047
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
CID 79552134
(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 67882687
(2S)-2-[[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]acetyl]amino]-N,N-dimethylpropanamide
CID 98850598
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
2-[2-bicyclo[2.2.1]heptanylmethyl(2-methylpropyl)amino]acetic acid
CID 79558141
2-[1-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 79555046
2-amino-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
CID 79552574
2-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylpentanoic acid
CID 79558834
2-[2-[2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 21175593
3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoic acid
CID 63682304

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid (CID 79553861) is 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid is CC(CC(=O)O)SCC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
The InChIKey is ADOLKVSDOVKOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-8(4-12(13)14)15-7-11-6-9-2-3-10(11)5-9/h8-11H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid?
3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid has a molecular weight of 228.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 79553861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).