2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane

C8H19NO3S — CID 174640798

IUPAC2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane
SMILESCC(C(=O)O)N(C)C.CCCSO
InChIInChI=1S/C5H11NO2.C3H8OS/c1-4(5(7)8)6(2)3;1-2-3-5-4/h4H,1-3H3,(H,7,8);4H,2-3H2,1H3
InChIKeySYMXEBWFVBPVAL-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.62
Rot. Bonds4

About 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane

2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane (PubChem CID 174640798) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane
PubChem CID174640798
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane
SMILESCC(C(=O)O)N(C)C.CCCSO
InChIInChI=1S/C5H11NO2.C3H8OS/c1-4(5(7)8)6(2)3;1-2-3-5-4/h4H,1-3H3,(H,7,8);4H,2-3H2,1H3
InChIKeySYMXEBWFVBPVAL-UHFFFAOYSA-N
XLogP1.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane?
The IUPAC name of 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane (CID 174640798) is 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane?
The canonical SMILES for 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane is CC(C(=O)O)N(C)C.CCCSO.
What is the InChIKey of 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane?
The InChIKey is SYMXEBWFVBPVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C3H8OS/c1-4(5(7)8)6(2)3;1-2-3-5-4/h4H,1-3H3,(H,7,8);4H,2-3H2,1H3.
What are the key properties of 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane?
2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane has a molecular weight of 209.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane is sourced from PubChem (CID 174640798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).