sodium;hydride;2-sulfanylethyl 2-oxopropanoate

C5H9NaO3S — CID 173386827

IUPACsodium;hydride;2-sulfanylethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCS.[H-].[Na+]
InChIInChI=1S/C5H8O3S.Na.H/c1-4(6)5(7)8-2-3-9;;/h9H,2-3H2,1H3;;/q;+1;-1
InChIKeyQFIOMFJAAFWXRL-UHFFFAOYSA-N
MW172.18 g/mol
LogP-2.84
Rot. Bonds3

About sodium;hydride;2-sulfanylethyl 2-oxopropanoate

sodium;hydride;2-sulfanylethyl 2-oxopropanoate (PubChem CID 173386827) has the molecular formula C5H9NaO3S and a molecular weight of 172.18 g/mol. Its IUPAC name is sodium;hydride;2-sulfanylethyl 2-oxopropanoate.

Molecular Properties

Compound Namesodium;hydride;2-sulfanylethyl 2-oxopropanoate
PubChem CID173386827
Molecular FormulaC5H9NaO3S
Molecular Weight172.18 g/mol
Exact Mass172.02
IUPAC Namesodium;hydride;2-sulfanylethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCS.[H-].[Na+]
InChIInChI=1S/C5H8O3S.Na.H/c1-4(6)5(7)8-2-3-9;;/h9H,2-3H2,1H3;;/q;+1;-1
InChIKeyQFIOMFJAAFWXRL-UHFFFAOYSA-N
XLogP-2.84
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-2.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
3-chloropropyl 2-oxopropanoate
CID 55302945
ethyl 2-oxo(213C)propanoate
CID 71309469
3-sulfanylpropyl 2-methylprop-2-enoate
CID 10034892
CID 159689459
CID 159689459
acetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 162307882
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
bis(2-sulfanylethyl) 2-methylidenebutanedioate
CID 54397703
sulfane;3-sulfanylpropyl 2-methylprop-2-enoate
CID 175403752
acetic acid;2-methoxyethanethiol
CID 162333628
2-oxoethyl 2-oxopropanoate
CID 87383810
sodium propyl 2,4-dioxopentanoate
CID 91996636

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-sulfanylethyl 2-oxopropanoate?
The IUPAC name of sodium;hydride;2-sulfanylethyl 2-oxopropanoate (CID 173386827) is sodium;hydride;2-sulfanylethyl 2-oxopropanoate.
What is the SMILES notation for sodium;hydride;2-sulfanylethyl 2-oxopropanoate?
The canonical SMILES for sodium;hydride;2-sulfanylethyl 2-oxopropanoate is CC(=O)C(=O)OCCS.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-sulfanylethyl 2-oxopropanoate?
The InChIKey is QFIOMFJAAFWXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S.Na.H/c1-4(6)5(7)8-2-3-9;;/h9H,2-3H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;2-sulfanylethyl 2-oxopropanoate?
sodium;hydride;2-sulfanylethyl 2-oxopropanoate has a molecular weight of 172.18 g/mol, XLogP of -2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-sulfanylethyl 2-oxopropanoate is sourced from PubChem (CID 173386827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).