(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride

C4H12ClNO2S — CID 87203931

IUPAC(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
SMILESC.Cl.N[C@H](CS)C(=O)O
InChIInChI=1S/C3H7NO2S.CH4.ClH/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H4;1H/t2-;;/m1../s1
InChIKeyAIPBOISHJYKMLN-YBBRRFGFSA-N
MW173.66 g/mol
LogP0.39
Rot. Bonds2

About (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride

(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride (PubChem CID 87203931) has the molecular formula C4H12ClNO2S and a molecular weight of 173.66 g/mol. Its IUPAC name is (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
PubChem CID87203931
Molecular FormulaC4H12ClNO2S
Molecular Weight173.66 g/mol
Exact Mass173.03
IUPAC Name(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
SMILESC.Cl.N[C@H](CS)C(=O)O
InChIInChI=1S/C3H7NO2S.CH4.ClH/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H4;1H/t2-;;/m1../s1
InChIKeyAIPBOISHJYKMLN-YBBRRFGFSA-N
XLogP0.39
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.66
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride
CID 174907487
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride?
The IUPAC name of (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride (CID 87203931) is (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride is C.Cl.N[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride?
The InChIKey is AIPBOISHJYKMLN-YBBRRFGFSA-N. The full InChI is InChI=1S/C3H7NO2S.CH4.ClH/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H4;1H/t2-;;/m1../s1.
What are the key properties of (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride?
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride has a molecular weight of 173.66 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride is sourced from PubChem (CID 87203931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).