3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid

C4H3NO4S2 — CID 175298332

IUPAC3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid
SMILESO=C=NC(S)(S)C(=O)C(=O)O
InChIInChI=1S/C4H3NO4S2/c6-1-5-4(10,11)2(7)3(8)9/h10-11H,(H,8,9)
InChIKeyHFZZKGLEECGYMQ-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.51
Rot. Bonds3

About 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid

3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid (PubChem CID 175298332) has the molecular formula C4H3NO4S2 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid.

Molecular Properties

Compound Name3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid
PubChem CID175298332
Molecular FormulaC4H3NO4S2
Molecular Weight193.20 g/mol
Exact Mass192.95
IUPAC Name3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid
SMILESO=C=NC(S)(S)C(=O)C(=O)O
InChIInChI=1S/C4H3NO4S2/c6-1-5-4(10,11)2(7)3(8)9/h10-11H,(H,8,9)
InChIKeyHFZZKGLEECGYMQ-UHFFFAOYSA-N
XLogP-0.51
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-isocyanatosilyl-2-methylprop-2-enoic acid
CID 173377386
sodium;isocyanatosulfanylimino(oxo)methane;oxalic acid;tetrafluoroborate
CID 175298298
methyl 2-isocyanato-2-methylpropanoate
CID 2769374
3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid
CID 154484397
2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)
CID 175460644
(2S)-2-cyclohexyl-2-isocyanatopropanoic acid
CID 87195547
2,3-diamino-2-isocyanatopropanoyl isocyanate
CID 90040919
1,1,1,2,2-pentachloro-2-isocyanatoethane
CID 10922755
(E)-2-sulfanylbut-2-enedioic acid
CID 6441795
2,2,3,3-tetrahydroxy-4-oxopentanedioic acid
CID 172774596
(Z)-3-amino-2-sulfanylprop-2-enoic acid
CID 118588031
3-formyl-3,4-dihydroxy-2-oxobutanoic acid
CID 87300881

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid?
The IUPAC name of 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid (CID 175298332) is 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid.
What is the SMILES notation for 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid?
The canonical SMILES for 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid is O=C=NC(S)(S)C(=O)C(=O)O.
What is the InChIKey of 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid?
The InChIKey is HFZZKGLEECGYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO4S2/c6-1-5-4(10,11)2(7)3(8)9/h10-11H,(H,8,9).
What are the key properties of 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid?
3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid has a molecular weight of 193.20 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid is sourced from PubChem (CID 175298332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).