1-chloro-3-isothiocyanatobut-2-ene

C5H6ClNS — CID 71403426

IUPAC1-chloro-3-isothiocyanatobut-2-ene
SMILESCC(=CCCl)N=C=S
InChIInChI=1S/C5H6ClNS/c1-5(2-3-6)7-4-8/h2H,3H2,1H3
InChIKeyBCJFYPWGRUALQG-UHFFFAOYSA-N
MW147.63 g/mol
LogP2.23
Rot. Bonds2

About 1-chloro-3-isothiocyanatobut-2-ene

1-chloro-3-isothiocyanatobut-2-ene (PubChem CID 71403426) has the molecular formula C5H6ClNS and a molecular weight of 147.63 g/mol. Its IUPAC name is 1-chloro-3-isothiocyanatobut-2-ene.

Molecular Properties

Compound Name1-chloro-3-isothiocyanatobut-2-ene
PubChem CID71403426
Molecular FormulaC5H6ClNS
Molecular Weight147.63 g/mol
Exact Mass146.99
IUPAC Name1-chloro-3-isothiocyanatobut-2-ene
SMILESCC(=CCCl)N=C=S
InChIInChI=1S/C5H6ClNS/c1-5(2-3-6)7-4-8/h2H,3H2,1H3
InChIKeyBCJFYPWGRUALQG-UHFFFAOYSA-N
XLogP2.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.63
LogP ≤ 52.23
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 1-chloro-3-isothiocyanatobut-2-ene?
The IUPAC name of 1-chloro-3-isothiocyanatobut-2-ene (CID 71403426) is 1-chloro-3-isothiocyanatobut-2-ene.
What is the SMILES notation for 1-chloro-3-isothiocyanatobut-2-ene?
The canonical SMILES for 1-chloro-3-isothiocyanatobut-2-ene is CC(=CCCl)N=C=S.
What is the InChIKey of 1-chloro-3-isothiocyanatobut-2-ene?
The InChIKey is BCJFYPWGRUALQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNS/c1-5(2-3-6)7-4-8/h2H,3H2,1H3.
What are the key properties of 1-chloro-3-isothiocyanatobut-2-ene?
1-chloro-3-isothiocyanatobut-2-ene has a molecular weight of 147.63 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isothiocyanatobut-2-ene is sourced from PubChem (CID 71403426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).