ethanethioic S-acid;N'-hydroxybutanediamide

C6H12N2O4S — CID 174445258

IUPACethanethioic S-acid;N'-hydroxybutanediamide
SMILESCC(=O)S.NC(=O)CCC(=O)NO
InChIInChI=1S/C4H8N2O3.C2H4OS/c5-3(7)1-2-4(8)6-9;1-2(3)4/h9H,1-2H2,(H2,5,7)(H,6,8);1H3,(H,3,4)
InChIKeyJIDMNUDDLALRGT-UHFFFAOYSA-N
MW208.24 g/mol
LogP-0.78
Rot. Bonds3

About ethanethioic S-acid;N'-hydroxybutanediamide

ethanethioic S-acid;N'-hydroxybutanediamide (PubChem CID 174445258) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is ethanethioic S-acid;N'-hydroxybutanediamide.

Molecular Properties

Compound Nameethanethioic S-acid;N'-hydroxybutanediamide
PubChem CID174445258
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Nameethanethioic S-acid;N'-hydroxybutanediamide
SMILESCC(=O)S.NC(=O)CCC(=O)NO
InChIInChI=1S/C4H8N2O3.C2H4OS/c5-3(7)1-2-4(8)6-9;1-2(3)4/h9H,1-2H2,(H2,5,7)(H,6,8);1H3,(H,3,4)
InChIKeyJIDMNUDDLALRGT-UHFFFAOYSA-N
XLogP-0.78
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxybutanediamide;hydrofluoride
CID 174508828
chloroethane;N'-hydroxybutanediamide
CID 174689229
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ethane;N'-hydroxyoctanediamide
CID 144754010
2,3-dihydroxybutanedioic acid;N'-hydroxybutanediamide
CID 174878339
CID 87661495
CID 87661495
2-(2,5-dioxopyrrol-1-yl)acetic acid;N'-hydroxybutanediamide
CID 175240210
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CID 161333962
butanediamide;hydrobromide
CID 158484059
4-oxopentanamide;zirconium
CID 174464202
4-oxopentanamide;titanium
CID 174475766
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CID 174762397

Frequently Asked Questions

What is the IUPAC name of ethanethioic S-acid;N'-hydroxybutanediamide?
The IUPAC name of ethanethioic S-acid;N'-hydroxybutanediamide (CID 174445258) is ethanethioic S-acid;N'-hydroxybutanediamide.
What is the SMILES notation for ethanethioic S-acid;N'-hydroxybutanediamide?
The canonical SMILES for ethanethioic S-acid;N'-hydroxybutanediamide is CC(=O)S.NC(=O)CCC(=O)NO.
What is the InChIKey of ethanethioic S-acid;N'-hydroxybutanediamide?
The InChIKey is JIDMNUDDLALRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O3.C2H4OS/c5-3(7)1-2-4(8)6-9;1-2(3)4/h9H,1-2H2,(H2,5,7)(H,6,8);1H3,(H,3,4).
What are the key properties of ethanethioic S-acid;N'-hydroxybutanediamide?
ethanethioic S-acid;N'-hydroxybutanediamide has a molecular weight of 208.24 g/mol, XLogP of -0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioic S-acid;N'-hydroxybutanediamide is sourced from PubChem (CID 174445258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).