(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid

C10H12O2S — CID 959252

IUPAC(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
SMILESCc1cccc(C[C@H](S)C(=O)O)c1
InChIInChI=1S/C10H12O2S/c1-7-3-2-4-8(5-7)6-9(13)10(11)12/h2-5,9,13H,6H2,1H3,(H,11,12)/t9-/m0/s1
InChIKeyBUMQZDMLWMQOIX-VIFPVBQESA-N
MW196.27 g/mol
LogP1.92
Rot. Bonds3

About (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid

(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid (PubChem CID 959252) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
PubChem CID959252
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
SMILESCc1cccc(C[C@H](S)C(=O)O)c1
InChIInChI=1S/C10H12O2S/c1-7-3-2-4-8(5-7)6-9(13)10(11)12/h2-5,9,13H,6H2,1H3,(H,11,12)/t9-/m0/s1
InChIKeyBUMQZDMLWMQOIX-VIFPVBQESA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
2-(dimethylamino)-3-(3-methylphenyl)propanoic acid
CID 59981449
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
fermium;3-(3-methylphenyl)-2-(oxomethylamino)propanoic acid
CID 166481750
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418956
(2S)-2-amino-3-[3-(3-methylphenyl)phenyl]propanoic acid
CID 172529545
3-(3-methylphenyl)-2-phenylpropanamide
CID 123295994
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid?
The IUPAC name of (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid (CID 959252) is (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid?
The canonical SMILES for (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid is Cc1cccc(C[C@H](S)C(=O)O)c1.
What is the InChIKey of (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid?
The InChIKey is BUMQZDMLWMQOIX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12O2S/c1-7-3-2-4-8(5-7)6-9(13)10(11)12/h2-5,9,13H,6H2,1H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid?
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid has a molecular weight of 196.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid is sourced from PubChem (CID 959252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).