(4-oxopentanoylamino) hydrogen sulfite

C5H9NO5S — CID 163808582

IUPAC(4-oxopentanoylamino) hydrogen sulfite
SMILESCC(=O)CCC(=O)NOS(=O)O
InChIInChI=1S/C5H9NO5S/c1-4(7)2-3-5(8)6-11-12(9)10/h2-3H2,1H3,(H,6,8)(H,9,10)
InChIKeyDFIWWVCYRUBSMS-UHFFFAOYSA-N
MW195.20 g/mol
LogP-0.46
Rot. Bonds5

About (4-oxopentanoylamino) hydrogen sulfite

(4-oxopentanoylamino) hydrogen sulfite (PubChem CID 163808582) has the molecular formula C5H9NO5S and a molecular weight of 195.20 g/mol. Its IUPAC name is (4-oxopentanoylamino) hydrogen sulfite.

Molecular Properties

Compound Name(4-oxopentanoylamino) hydrogen sulfite
PubChem CID163808582
Molecular FormulaC5H9NO5S
Molecular Weight195.20 g/mol
Exact Mass195.02
IUPAC Name(4-oxopentanoylamino) hydrogen sulfite
SMILESCC(=O)CCC(=O)NOS(=O)O
InChIInChI=1S/C5H9NO5S/c1-4(7)2-3-5(8)6-11-12(9)10/h2-3H2,1H3,(H,6,8)(H,9,10)
InChIKeyDFIWWVCYRUBSMS-UHFFFAOYSA-N
XLogP-0.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-oxopentanoylamino) formate
CID 138612220
methyl N-sulfinooxycarbamate
CID 57298047
hexane-2,5-dione
CID 8035
2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate
CID 108574950
ethane;N-[2-(methylamino)ethyl]-4-oxopentanamide
CID 145117047
ethane;4-oxo-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pentanamide
CID 145408337
amino ethyl sulfite;hexane-2,5-dione
CID 54400985
N-(4-hydroxybutyl)-4-oxopentanamide
CID 58331315
2-bromo-N-(3-oxobutyl)acetamide
CID 58311881
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839

Frequently Asked Questions

What is the IUPAC name of (4-oxopentanoylamino) hydrogen sulfite?
The IUPAC name of (4-oxopentanoylamino) hydrogen sulfite (CID 163808582) is (4-oxopentanoylamino) hydrogen sulfite.
What is the SMILES notation for (4-oxopentanoylamino) hydrogen sulfite?
The canonical SMILES for (4-oxopentanoylamino) hydrogen sulfite is CC(=O)CCC(=O)NOS(=O)O.
What is the InChIKey of (4-oxopentanoylamino) hydrogen sulfite?
The InChIKey is DFIWWVCYRUBSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5S/c1-4(7)2-3-5(8)6-11-12(9)10/h2-3H2,1H3,(H,6,8)(H,9,10).
What are the key properties of (4-oxopentanoylamino) hydrogen sulfite?
(4-oxopentanoylamino) hydrogen sulfite has a molecular weight of 195.20 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopentanoylamino) hydrogen sulfite is sourced from PubChem (CID 163808582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).