(Z)-4-chloro-2-isothiocyanatopent-2-ene

C6H8ClNS — CID 134988104

IUPAC(Z)-4-chloro-2-isothiocyanatopent-2-ene
SMILESC/C(=C/C(C)Cl)N=C=S
InChIInChI=1S/C6H8ClNS/c1-5(7)3-6(2)8-4-9/h3,5H,1-2H3/b6-3-
InChIKeyYBXYIZIAKCWTPT-UTCJRWHESA-N
MW161.66 g/mol
LogP2.62
Rot. Bonds2

About (Z)-4-chloro-2-isothiocyanatopent-2-ene

(Z)-4-chloro-2-isothiocyanatopent-2-ene (PubChem CID 134988104) has the molecular formula C6H8ClNS and a molecular weight of 161.66 g/mol. Its IUPAC name is (Z)-4-chloro-2-isothiocyanatopent-2-ene.

Molecular Properties

Compound Name(Z)-4-chloro-2-isothiocyanatopent-2-ene
PubChem CID134988104
Molecular FormulaC6H8ClNS
Molecular Weight161.66 g/mol
Exact Mass161.01
IUPAC Name(Z)-4-chloro-2-isothiocyanatopent-2-ene
SMILESC/C(=C/C(C)Cl)N=C=S
InChIInChI=1S/C6H8ClNS/c1-5(7)3-6(2)8-4-9/h3,5H,1-2H3/b6-3-
InChIKeyYBXYIZIAKCWTPT-UTCJRWHESA-N
XLogP2.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.66
LogP ≤ 52.62
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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Related Compounds

(Z)-1-chloro-3-isothiocyanatobut-2-ene
CID 12632721
N-(4-chloropent-2-en-2-yl)methanimine
CID 123287572
3-Isothiocyanatohex-3-ene
CID 23279259
1-Chloro-3-isothiocyanatobut-2-ene
CID 71403426
(E)-1-chloro-3-isothiocyanatobut-2-ene
CID 133667996

Frequently Asked Questions

What is the IUPAC name of (Z)-4-chloro-2-isothiocyanatopent-2-ene?
The IUPAC name of (Z)-4-chloro-2-isothiocyanatopent-2-ene (CID 134988104) is (Z)-4-chloro-2-isothiocyanatopent-2-ene.
What is the SMILES notation for (Z)-4-chloro-2-isothiocyanatopent-2-ene?
The canonical SMILES for (Z)-4-chloro-2-isothiocyanatopent-2-ene is C/C(=C/C(C)Cl)N=C=S.
What is the InChIKey of (Z)-4-chloro-2-isothiocyanatopent-2-ene?
The InChIKey is YBXYIZIAKCWTPT-UTCJRWHESA-N. The full InChI is InChI=1S/C6H8ClNS/c1-5(7)3-6(2)8-4-9/h3,5H,1-2H3/b6-3-.
What are the key properties of (Z)-4-chloro-2-isothiocyanatopent-2-ene?
(Z)-4-chloro-2-isothiocyanatopent-2-ene has a molecular weight of 161.66 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-chloro-2-isothiocyanatopent-2-ene is sourced from PubChem (CID 134988104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).