2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride

C9H14ClNO6S2 — CID 175420223

IUPAC2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
SMILESCl.O=C(O)C(CS)Nc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C9H11NO2S.ClH.H2O4S/c11-9(12)8(6-13)10-7-4-2-1-3-5-7;;1-5(2,3)4/h1-5,8,10,13H,6H2,(H,11,12);1H;(H2,1,2,3,4)
InChIKeyDIUDIFCCVMKWMP-UHFFFAOYSA-N
MW331.80 g/mol
LogP1.25
Rot. Bonds4

About 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride

2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride (PubChem CID 175420223) has the molecular formula C9H14ClNO6S2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride.

Molecular Properties

Compound Name2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
PubChem CID175420223
Molecular FormulaC9H14ClNO6S2
Molecular Weight331.80 g/mol
Exact Mass331.00
IUPAC Name2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
SMILESCl.O=C(O)C(CS)Nc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C9H11NO2S.ClH.H2O4S/c11-9(12)8(6-13)10-7-4-2-1-3-5-7;;1-5(2,3)4/h1-5,8,10,13H,6H2,(H,11,12);1H;(H2,1,2,3,4)
InChIKeyDIUDIFCCVMKWMP-UHFFFAOYSA-N
XLogP1.25
TPSA123.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-anilino-3-sulfanylpropanoic acid
CID 87519071
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2S)-2-anilino-5-hydroxy-4-oxopentanoic acid
CID 71062761
2-anilino-4-oxobutanoic acid
CID 154361840
(2S)-2-anilinopentanoic acid
CID 22847649
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 69079493
N-phenylaniline;sulfuric acid
CID 11486
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
2-anilino-4,4-dinitrobutanoic acid
CID 143450894
2-(benzhydrylamino)-3-sulfanylpropanoic acid
CID 139416147
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride?
The IUPAC name of 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride (CID 175420223) is 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride.
What is the SMILES notation for 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride?
The canonical SMILES for 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride is Cl.O=C(O)C(CS)Nc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride?
The InChIKey is DIUDIFCCVMKWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.ClH.H2O4S/c11-9(12)8(6-13)10-7-4-2-1-3-5-7;;1-5(2,3)4/h1-5,8,10,13H,6H2,(H,11,12);1H;(H2,1,2,3,4).
What are the key properties of 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride?
2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 1.25, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride is sourced from PubChem (CID 175420223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).