2-sulfanylprop-2-enoyl isocyanate

C4H3NO2S — CID 150440849

IUPAC2-sulfanylprop-2-enoyl isocyanate
SMILESC=C(S)C(=O)N=C=O
InChIInChI=1S/C4H3NO2S/c1-3(8)4(7)5-2-6/h8H,1H2
InChIKeyHLSUXNGBGSCYDU-UHFFFAOYSA-N
MW129.14 g/mol
LogP0.29
Rot. Bonds1

About 2-sulfanylprop-2-enoyl isocyanate

2-sulfanylprop-2-enoyl isocyanate (PubChem CID 150440849) has the molecular formula C4H3NO2S and a molecular weight of 129.14 g/mol. Its IUPAC name is 2-sulfanylprop-2-enoyl isocyanate.

Molecular Properties

Compound Name2-sulfanylprop-2-enoyl isocyanate
PubChem CID150440849
Molecular FormulaC4H3NO2S
Molecular Weight129.14 g/mol
Exact Mass128.99
IUPAC Name2-sulfanylprop-2-enoyl isocyanate
SMILESC=C(S)C(=O)N=C=O
InChIInChI=1S/C4H3NO2S/c1-3(8)4(7)5-2-6/h8H,1H2
InChIKeyHLSUXNGBGSCYDU-UHFFFAOYSA-N
XLogP0.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.14
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-oxobut-3-enoyl isocyanate
CID 54312002
oxalyl diisocyanate tetrafluoroborate
CID 175694449
lithium;hydride;2-isocyanato-2-oxoethanedithioic acid;phosphoric acid
CID 175302147
2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate
CID 174529273
3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid
CID 154484397
1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane
CID 87877113
2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)
CID 175460644
ethene;2-sulfanylprop-2-enoic acid
CID 159094819
4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate
CID 87772513
benzene;2-sulfanylprop-2-enoic acid
CID 161135890
2-methylhex-2-enoyl isocyanate
CID 174509683
2-isocyanato-4,4-dimethylpent-1-ene
CID 117267231

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylprop-2-enoyl isocyanate?
The IUPAC name of 2-sulfanylprop-2-enoyl isocyanate (CID 150440849) is 2-sulfanylprop-2-enoyl isocyanate.
What is the SMILES notation for 2-sulfanylprop-2-enoyl isocyanate?
The canonical SMILES for 2-sulfanylprop-2-enoyl isocyanate is C=C(S)C(=O)N=C=O.
What is the InChIKey of 2-sulfanylprop-2-enoyl isocyanate?
The InChIKey is HLSUXNGBGSCYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2S/c1-3(8)4(7)5-2-6/h8H,1H2.
What are the key properties of 2-sulfanylprop-2-enoyl isocyanate?
2-sulfanylprop-2-enoyl isocyanate has a molecular weight of 129.14 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylprop-2-enoyl isocyanate is sourced from PubChem (CID 150440849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).