2-(2,5-dimethylphenyl)sulfanylpropanoic acid

C11H14O2S — CID 16785629

IUPAC2-(2,5-dimethylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(C)c(SC(C)C(=O)O)c1
InChIInChI=1S/C11H14O2S/c1-7-4-5-8(2)10(6-7)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)
InChIKeyMNNHJHVOARPGSW-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.87
Rot. Bonds3

About 2-(2,5-dimethylphenyl)sulfanylpropanoic acid

2-(2,5-dimethylphenyl)sulfanylpropanoic acid (PubChem CID 16785629) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanylpropanoic acid
PubChem CID16785629
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(2,5-dimethylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(C)c(SC(C)C(=O)O)c1
InChIInChI=1S/C11H14O2S/c1-7-4-5-8(2)10(6-7)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)
InChIKeyMNNHJHVOARPGSW-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
N-cyclopropyl-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 78765452
(2R)-2-(2,5-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7458289
2-(6-methylnaphthalen-2-yl)sulfanylpropanoic acid
CID 116852471
2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852420
1-(2,5-dimethylphenyl)sulfanylethanamine
CID 117032475
2-(2,5-difluorophenyl)sulfanylpropanoic acid
CID 16772336
2-(2,5-dimethylphenyl)sulfanyl-2-phenylacetamide
CID 18138315
2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid
CID 116852479
S-(2,5-dimethylphenyl) carbamothioate
CID 117035966
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanylpropanoic acid (CID 16785629) is 2-(2,5-dimethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanylpropanoic acid is Cc1ccc(C)c(SC(C)C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanylpropanoic acid?
The InChIKey is MNNHJHVOARPGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-7-4-5-8(2)10(6-7)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13).
What are the key properties of 2-(2,5-dimethylphenyl)sulfanylpropanoic acid?
2-(2,5-dimethylphenyl)sulfanylpropanoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 16785629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).