3-chloro-1-isothiocyanatoprop-1-ene

C4H4ClNS — CID 54136712

IUPAC3-chloro-1-isothiocyanatoprop-1-ene
SMILESS=C=NC=CCCl
InChIInChI=1S/C4H4ClNS/c5-2-1-3-6-4-7/h1,3H,2H2
InChIKeyNYFSGZTZZAYKQO-UHFFFAOYSA-N
MW133.60 g/mol
LogP1.84
Rot. Bonds2

About 3-chloro-1-isothiocyanatoprop-1-ene

3-chloro-1-isothiocyanatoprop-1-ene (PubChem CID 54136712) has the molecular formula C4H4ClNS and a molecular weight of 133.60 g/mol. Its IUPAC name is 3-chloro-1-isothiocyanatoprop-1-ene.

Molecular Properties

Compound Name3-chloro-1-isothiocyanatoprop-1-ene
PubChem CID54136712
Molecular FormulaC4H4ClNS
Molecular Weight133.60 g/mol
Exact Mass132.98
IUPAC Name3-chloro-1-isothiocyanatoprop-1-ene
SMILESS=C=NC=CCCl
InChIInChI=1S/C4H4ClNS/c5-2-1-3-6-4-7/h1,3H,2H2
InChIKeyNYFSGZTZZAYKQO-UHFFFAOYSA-N
XLogP1.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.60
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-chloro-1-isothiocyanatoprop-1-ene?
The IUPAC name of 3-chloro-1-isothiocyanatoprop-1-ene (CID 54136712) is 3-chloro-1-isothiocyanatoprop-1-ene.
What is the SMILES notation for 3-chloro-1-isothiocyanatoprop-1-ene?
The canonical SMILES for 3-chloro-1-isothiocyanatoprop-1-ene is S=C=NC=CCCl.
What is the InChIKey of 3-chloro-1-isothiocyanatoprop-1-ene?
The InChIKey is NYFSGZTZZAYKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNS/c5-2-1-3-6-4-7/h1,3H,2H2.
What are the key properties of 3-chloro-1-isothiocyanatoprop-1-ene?
3-chloro-1-isothiocyanatoprop-1-ene has a molecular weight of 133.60 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-isothiocyanatoprop-1-ene is sourced from PubChem (CID 54136712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).