(E)-1-isothiocyanatoprop-1-ene

C4H5NS — CID 13011488

IUPAC(E)-1-isothiocyanatoprop-1-ene
SMILESC/C=C/N=C=S
InChIInChI=1S/C4H5NS/c1-2-3-5-4-6/h2-3H,1H3/b3-2+
InChIKeyRYEMDAZVNKCOHK-NSCUHMNNSA-N
MW99.16 g/mol
LogP1.62
Rot. Bonds1

About (E)-1-isothiocyanatoprop-1-ene

(E)-1-isothiocyanatoprop-1-ene (PubChem CID 13011488) has the molecular formula C4H5NS and a molecular weight of 99.16 g/mol. Its IUPAC name is (E)-1-isothiocyanatoprop-1-ene.

Molecular Properties

Compound Name(E)-1-isothiocyanatoprop-1-ene
PubChem CID13011488
Molecular FormulaC4H5NS
Molecular Weight99.16 g/mol
Exact Mass99.01
IUPAC Name(E)-1-isothiocyanatoprop-1-ene
SMILESC/C=C/N=C=S
InChIInChI=1S/C4H5NS/c1-2-3-5-4-6/h2-3H,1H3/b3-2+
InChIKeyRYEMDAZVNKCOHK-NSCUHMNNSA-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 (E)-1-isothiocyanatoprop-1-ene?
The IUPAC name of (E)-1-isothiocyanatoprop-1-ene (CID 13011488) is (E)-1-isothiocyanatoprop-1-ene.
What is the SMILES notation for (E)-1-isothiocyanatoprop-1-ene?
The canonical SMILES for (E)-1-isothiocyanatoprop-1-ene is C/C=C/N=C=S.
What is the InChIKey of (E)-1-isothiocyanatoprop-1-ene?
The InChIKey is RYEMDAZVNKCOHK-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5NS/c1-2-3-5-4-6/h2-3H,1H3/b3-2+.
What are the key properties of (E)-1-isothiocyanatoprop-1-ene?
(E)-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 (E)-1-isothiocyanatoprop-1-ene is sourced from PubChem (CID 13011488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).