(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride

C3H10ClNO3S — CID 23462

IUPAC(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride
SMILESCl.N[C@@H](CS)C(=O)O.O
InChIInChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1
InChIKeyQIJRTFXNRTXDIP-JIZZDEOASA-N
MW175.64 g/mol
LogP-1.07
Rot. Bonds2

About (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride

(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride (PubChem CID 23462) has the molecular formula C3H10ClNO3S and a molecular weight of 175.64 g/mol. Its IUPAC name is (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride
PubChem CID23462
Molecular FormulaC3H10ClNO3S
Molecular Weight175.64 g/mol
Exact Mass175.01
IUPAC Name(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride
SMILESCl.N[C@@H](CS)C(=O)O.O
InChIInChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1
InChIKeyQIJRTFXNRTXDIP-JIZZDEOASA-N
XLogP-1.07
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.64
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride?
The IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride (CID 23462) is (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride is Cl.N[C@@H](CS)C(=O)O.O.
What is the InChIKey of (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride?
The InChIKey is QIJRTFXNRTXDIP-JIZZDEOASA-N. The full InChI is InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1.
What are the key properties of (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride?
(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride has a molecular weight of 175.64 g/mol, XLogP of -1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride is sourced from PubChem (CID 23462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).