sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride

C7H14NNaO4S — CID 173229227

IUPACsodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride
SMILESCCC(C)C(=CS(=O)(=O)O)C(N)=O.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-3-5(2)6(7(8)9)4-13(10,11)12;;/h4-5H,3H2,1-2H3,(H2,8,9)(H,10,11,12);;/q;+1;-1
InChIKeySHDLALQCURVQFG-UHFFFAOYSA-N
MW231.25 g/mol
LogP-2.59
Rot. Bonds4

About sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride

sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride (PubChem CID 173229227) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride
PubChem CID173229227
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride
SMILESCCC(C)C(=CS(=O)(=O)O)C(N)=O.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-3-5(2)6(7(8)9)4-13(10,11)12;;/h4-5H,3H2,1-2H3,(H2,8,9)(H,10,11,12);;/q;+1;-1
InChIKeySHDLALQCURVQFG-UHFFFAOYSA-N
XLogP-2.59
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
CID 54203182
methane;2-methylbutanamide
CID 158835184
2-ethylidene-3-methylpentanoic acid
CID 53446763
2-methylbutanamide;oxaldehyde
CID 90898555
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606
6-amino-5-methyl-6-oxohexane-3-sulfonic acid
CID 90073176
6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid
CID 87711400
sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
CID 175370370
2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid
CID 89351312
ethanesulfonic acid;urea
CID 159375044
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 162453586

Frequently Asked Questions

What is the IUPAC name of sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride?
The IUPAC name of sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride (CID 173229227) is sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride?
The canonical SMILES for sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride is CCC(C)C(=CS(=O)(=O)O)C(N)=O.[H-].[Na+].
What is the InChIKey of sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride?
The InChIKey is SHDLALQCURVQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Na.H/c1-3-5(2)6(7(8)9)4-13(10,11)12;;/h4-5H,3H2,1-2H3,(H2,8,9)(H,10,11,12);;/q;+1;-1.
What are the key properties of sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride?
sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride has a molecular weight of 231.25 g/mol, XLogP of -2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride is sourced from PubChem (CID 173229227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).