2-benzylsulfanyl-2-cyclopropylpropanoic acid

C13H16O2S — CID 114990259

IUPAC2-benzylsulfanyl-2-cyclopropylpropanoic acid
SMILESCC(SCc1ccccc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H16O2S/c1-13(12(14)15,11-7-8-11)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)
InChIKeyJOZJIHQFSBGHOF-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.17
Rot. Bonds5

About 2-benzylsulfanyl-2-cyclopropylpropanoic acid

2-benzylsulfanyl-2-cyclopropylpropanoic acid (PubChem CID 114990259) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-2-cyclopropylpropanoic acid
PubChem CID114990259
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-benzylsulfanyl-2-cyclopropylpropanoic acid
SMILESCC(SCc1ccccc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H16O2S/c1-13(12(14)15,11-7-8-11)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)
InChIKeyJOZJIHQFSBGHOF-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401
methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 63915545
2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid
CID 82238766
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
CID 10084337
2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine
CID 64620611
2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
CID 81228478
2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid
CID 82238793
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
2-cyclopropyl-2-(furan-2-yl)propanoic acid
CID 83828151
2-cyclopropyl-2-(4-phenylbutanoylamino)propanoic acid
CID 43341227

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-2-cyclopropylpropanoic acid?
The IUPAC name of 2-benzylsulfanyl-2-cyclopropylpropanoic acid (CID 114990259) is 2-benzylsulfanyl-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-benzylsulfanyl-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-benzylsulfanyl-2-cyclopropylpropanoic acid is CC(SCc1ccccc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-benzylsulfanyl-2-cyclopropylpropanoic acid?
The InChIKey is JOZJIHQFSBGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(12(14)15,11-7-8-11)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15).
What are the key properties of 2-benzylsulfanyl-2-cyclopropylpropanoic acid?
2-benzylsulfanyl-2-cyclopropylpropanoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-2-cyclopropylpropanoic acid is sourced from PubChem (CID 114990259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).