3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid

C5H5NO3S — CID 154484397

IUPAC3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid
SMILESCC(C(=O)O)=C(S)N=C=O
InChIInChI=1S/C5H5NO3S/c1-3(5(8)9)4(10)6-2-7/h10H,1H3,(H,8,9)
InChIKeyAGINGPNAKMIMLH-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.57
Rot. Bonds2

About 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid

3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid (PubChem CID 154484397) has the molecular formula C5H5NO3S and a molecular weight of 159.17 g/mol. Its IUPAC name is 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid
PubChem CID154484397
Molecular FormulaC5H5NO3S
Molecular Weight159.17 g/mol
Exact Mass159.00
IUPAC Name3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid
SMILESCC(C(=O)O)=C(S)N=C=O
InChIInChI=1S/C5H5NO3S/c1-3(5(8)9)4(10)6-2-7/h10H,1H3,(H,8,9)
InChIKeyAGINGPNAKMIMLH-UHFFFAOYSA-N
XLogP0.57
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one
CID 87848331
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
2-sulfanylprop-2-enoyl isocyanate
CID 150440849
N-methylethanimidoyl isocyanate
CID 173494275
carbonic acid;2,3-dimethylbut-2-enoic acid
CID 175072330
(Z)-3-hydroxy-2-methyl-4-oxopent-2-enoic acid
CID 54708928
3-iodo-2-methylbut-2-enoic acid
CID 174595500
3-amino-2-methylbut-2-enoic acid
CID 6713463
2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)
CID 175460644
2-isocyanatopropane;2-methylprop-2-enoic acid
CID 157126951
acetic acid;molybdenum;nickel
CID 174906358

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid?
The IUPAC name of 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid (CID 154484397) is 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid.
What is the SMILES notation for 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid?
The canonical SMILES for 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid is CC(C(=O)O)=C(S)N=C=O.
What is the InChIKey of 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid?
The InChIKey is AGINGPNAKMIMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S/c1-3(5(8)9)4(10)6-2-7/h10H,1H3,(H,8,9).
What are the key properties of 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid?
3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid has a molecular weight of 159.17 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid is sourced from PubChem (CID 154484397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).