2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride

C6H18Cl2N2O2S — CID 174907487

IUPAC2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)C.Cl.Cl.NC(CS)C(=O)O
InChIInChI=1S/C3H7NO2S.C3H9N.2ClH/c4-2(1-7)3(5)6;1-4(2)3;;/h2,7H,1,4H2,(H,5,6);1-3H3;2*1H
InChIKeyTVXUGFBVVDWBIJ-UHFFFAOYSA-N
MW253.19 g/mol
LogP0.35
Rot. Bonds2

About 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride

2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride (PubChem CID 174907487) has the molecular formula C6H18Cl2N2O2S and a molecular weight of 253.19 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride
PubChem CID174907487
Molecular FormulaC6H18Cl2N2O2S
Molecular Weight253.19 g/mol
Exact Mass252.05
IUPAC Name2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)C.Cl.Cl.NC(CS)C(=O)O
InChIInChI=1S/C3H7NO2S.C3H9N.2ClH/c4-2(1-7)3(5)6;1-4(2)3;;/h2,7H,1,4H2,(H,5,6);1-3H3;2*1H
InChIKeyTVXUGFBVVDWBIJ-UHFFFAOYSA-N
XLogP0.35
TPSA66.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931
(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;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
2-amino-3-sulfanylpropanoic acid;propane-1-thiol
CID 89239832

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride (CID 174907487) is 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride is CN(C)C.Cl.Cl.NC(CS)C(=O)O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride?
The InChIKey is TVXUGFBVVDWBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S.C3H9N.2ClH/c4-2(1-7)3(5)6;1-4(2)3;;/h2,7H,1,4H2,(H,5,6);1-3H3;2*1H.
What are the key properties of 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride?
2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 253.19 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 174907487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).