(Z)-1-chloro-3-isothiocyanatobut-2-ene

C5H6ClNS — CID 12632721

IUPAC(Z)-1-chloro-3-isothiocyanatobut-2-ene
SMILESC/C(=C/CCl)N=C=S
InChIInChI=1S/C5H6ClNS/c1-5(2-3-6)7-4-8/h2H,3H2,1H3/b5-2-
InChIKeyBCJFYPWGRUALQG-DJWKRKHSSA-N
MW147.63 g/mol
LogP2.23
Rot. Bonds2

About (Z)-1-chloro-3-isothiocyanatobut-2-ene

(Z)-1-chloro-3-isothiocyanatobut-2-ene (PubChem CID 12632721) has the molecular formula C5H6ClNS and a molecular weight of 147.63 g/mol. Its IUPAC name is (Z)-1-chloro-3-isothiocyanatobut-2-ene.

Molecular Properties

Compound Name(Z)-1-chloro-3-isothiocyanatobut-2-ene
PubChem CID12632721
Molecular FormulaC5H6ClNS
Molecular Weight147.63 g/mol
Exact Mass146.99
IUPAC Name(Z)-1-chloro-3-isothiocyanatobut-2-ene
SMILESC/C(=C/CCl)N=C=S
InChIInChI=1S/C5H6ClNS/c1-5(2-3-6)7-4-8/h2H,3H2,1H3/b5-2-
InChIKeyBCJFYPWGRUALQG-DJWKRKHSSA-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 (Z)-1-chloro-3-isothiocyanatobut-2-ene?
The IUPAC name of (Z)-1-chloro-3-isothiocyanatobut-2-ene (CID 12632721) is (Z)-1-chloro-3-isothiocyanatobut-2-ene.
What is the SMILES notation for (Z)-1-chloro-3-isothiocyanatobut-2-ene?
The canonical SMILES for (Z)-1-chloro-3-isothiocyanatobut-2-ene is C/C(=C/CCl)N=C=S.
What is the InChIKey of (Z)-1-chloro-3-isothiocyanatobut-2-ene?
The InChIKey is BCJFYPWGRUALQG-DJWKRKHSSA-N. The full InChI is InChI=1S/C5H6ClNS/c1-5(2-3-6)7-4-8/h2H,3H2,1H3/b5-2-.
What are the key properties of (Z)-1-chloro-3-isothiocyanatobut-2-ene?
(Z)-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 (Z)-1-chloro-3-isothiocyanatobut-2-ene is sourced from PubChem (CID 12632721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).