2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid

C12H13NO2S — CID 62355305

IUPAC2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C12H13NO2S/c1-3-8-13-11(12(14)15)9-4-6-10(16-2)7-5-9/h1,4-7,11,13H,8H2,2H3,(H,14,15)
InChIKeyRQFLLQTTXVXICL-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.76
Rot. Bonds5

About 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid

2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid (PubChem CID 62355305) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
PubChem CID62355305
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C12H13NO2S/c1-3-8-13-11(12(14)15)9-4-6-10(16-2)7-5-9/h1,4-7,11,13H,8H2,2H3,(H,14,15)
InChIKeyRQFLLQTTXVXICL-UHFFFAOYSA-N
XLogP1.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 62353693
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353698
2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355300
2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84746684
2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 84746667
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354299
2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 60991973
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
2-(2-methoxyphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353700
2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 84746671
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid (CID 62355305) is 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid is C#CCNC(C(=O)O)c1ccc(SC)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid?
The InChIKey is RQFLLQTTXVXICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-8-13-11(12(14)15)9-4-6-10(16-2)7-5-9/h1,4-7,11,13H,8H2,2H3,(H,14,15).
What are the key properties of 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid?
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid has a molecular weight of 235.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid is sourced from PubChem (CID 62355305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).