1-chloro-4-isothiocyanatobut-2-yne

C5H4ClNS — CID 10820670

IUPAC1-chloro-4-isothiocyanatobut-2-yne
SMILESS=C=NCC#CCCl
InChIInChI=1S/C5H4ClNS/c6-3-1-2-4-7-5-8/h3-4H2
InChIKeyQEJHNPQETOOHPK-UHFFFAOYSA-N
MW145.61 g/mol
LogP1.33
Rot. Bonds1

About 1-chloro-4-isothiocyanatobut-2-yne

1-chloro-4-isothiocyanatobut-2-yne (PubChem CID 10820670) has the molecular formula C5H4ClNS and a molecular weight of 145.61 g/mol. Its IUPAC name is 1-chloro-4-isothiocyanatobut-2-yne.

Molecular Properties

Compound Name1-chloro-4-isothiocyanatobut-2-yne
PubChem CID10820670
Molecular FormulaC5H4ClNS
Molecular Weight145.61 g/mol
Exact Mass144.98
IUPAC Name1-chloro-4-isothiocyanatobut-2-yne
SMILESS=C=NCC#CCCl
InChIInChI=1S/C5H4ClNS/c6-3-1-2-4-7-5-8/h3-4H2
InChIKeyQEJHNPQETOOHPK-UHFFFAOYSA-N
XLogP1.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.61
LogP ≤ 51.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isothiocyanatobut-2-yne?
The IUPAC name of 1-chloro-4-isothiocyanatobut-2-yne (CID 10820670) is 1-chloro-4-isothiocyanatobut-2-yne.
What is the SMILES notation for 1-chloro-4-isothiocyanatobut-2-yne?
The canonical SMILES for 1-chloro-4-isothiocyanatobut-2-yne is S=C=NCC#CCCl.
What is the InChIKey of 1-chloro-4-isothiocyanatobut-2-yne?
The InChIKey is QEJHNPQETOOHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNS/c6-3-1-2-4-7-5-8/h3-4H2.
What are the key properties of 1-chloro-4-isothiocyanatobut-2-yne?
1-chloro-4-isothiocyanatobut-2-yne has a molecular weight of 145.61 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isothiocyanatobut-2-yne is sourced from PubChem (CID 10820670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).