CID 160940736

C5H13NNaO3S — CID 160940736

IUPAC—
SMILESCCNC(CC)S(=O)(=O)O.[Na]
InChIInChI=1S/C5H13NO3S.Na/c1-3-5(6-4-2)10(7,8)9;/h5-6H,3-4H2,1-2H3,(H,7,8,9);
InChIKeySUMAXADWVPFELC-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.16
Rot. Bonds4

About CID 160940736

CID 160940736 (PubChem CID 160940736) has the molecular formula C5H13NNaO3S and a molecular weight of 190.22 g/mol.

Molecular Properties

Compound NameCID 160940736
PubChem CID160940736
Molecular FormulaC5H13NNaO3S
Molecular Weight190.22 g/mol
Exact Mass190.05
IUPAC Name—
SMILESCCNC(CC)S(=O)(=O)O.[Na]
InChIInChI=1S/C5H13NO3S.Na/c1-3-5(6-4-2)10(7,8)9;/h5-6H,3-4H2,1-2H3,(H,7,8,9);
InChIKeySUMAXADWVPFELC-UHFFFAOYSA-N
XLogP-0.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydrazinylpropane-1-sulfonic acid
CID 15566458
CID 87069248
CID 87069248
1-(cyclopentylamino)propane-1-sulfonic acid
CID 157022860
sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
CID 175370370
(2R)-butane-2-sulfonic acid
CID 46398806
1-(3,5-dimethoxyanilino)propane-1-sulfonic acid
CID 22328435
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
CID 121482028
1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
CID 175966630
2-(ethylamino)ethane-1,1-disulfonic acid
CID 154166868
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
2-(ethylamino)propyl hydrogen sulfate
CID 123389087

Frequently Asked Questions

What is the IUPAC name of CID 160940736?
The IUPAC name of CID 160940736 (CID 160940736) is not available.
What is the SMILES notation for CID 160940736?
The canonical SMILES for CID 160940736 is CCNC(CC)S(=O)(=O)O.[Na].
What is the InChIKey of CID 160940736?
The InChIKey is SUMAXADWVPFELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S.Na/c1-3-5(6-4-2)10(7,8)9;/h5-6H,3-4H2,1-2H3,(H,7,8,9);.
What are the key properties of CID 160940736?
CID 160940736 has a molecular weight of 190.22 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160940736 is sourced from PubChem (CID 160940736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).