1-isothiocyanatoprop-1-ene

C4H5NS — CID 54292046

IUPAC1-isothiocyanatoprop-1-ene
SMILESCC=CN=C=S
InChIInChI=1S/C4H5NS/c1-2-3-5-4-6/h2-3H,1H3
InChIKeyRYEMDAZVNKCOHK-UHFFFAOYSA-N
MW99.16 g/mol
LogP1.62
Rot. Bonds1

About 1-isothiocyanatoprop-1-ene

1-isothiocyanatoprop-1-ene (PubChem CID 54292046) has the molecular formula C4H5NS and a molecular weight of 99.16 g/mol. Its IUPAC name is 1-isothiocyanatoprop-1-ene.

Molecular Properties

Compound Name1-isothiocyanatoprop-1-ene
PubChem CID54292046
Molecular FormulaC4H5NS
Molecular Weight99.16 g/mol
Exact Mass99.01
IUPAC Name1-isothiocyanatoprop-1-ene
SMILESCC=CN=C=S
InChIInChI=1S/C4H5NS/c1-2-3-5-4-6/h2-3H,1H3
InChIKeyRYEMDAZVNKCOHK-UHFFFAOYSA-N
XLogP1.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatoprop-1-ene?
The IUPAC name of 1-isothiocyanatoprop-1-ene (CID 54292046) is 1-isothiocyanatoprop-1-ene.
What is the SMILES notation for 1-isothiocyanatoprop-1-ene?
The canonical SMILES for 1-isothiocyanatoprop-1-ene is CC=CN=C=S.
What is the InChIKey of 1-isothiocyanatoprop-1-ene?
The InChIKey is RYEMDAZVNKCOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NS/c1-2-3-5-4-6/h2-3H,1H3.
What are the key properties of 1-isothiocyanatoprop-1-ene?
1-isothiocyanatoprop-1-ene has a molecular weight of 99.16 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatoprop-1-ene is sourced from PubChem (CID 54292046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).