5-chlorothiophene-2-carbonyl isothiocyanate

C6H2ClNOS2 — CID 11019968

IUPAC5-chlorothiophene-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1ccc(Cl)s1
InChIInChI=1S/C6H2ClNOS2/c7-5-2-1-4(11-5)6(9)8-3-10/h1-2H
InChIKeyCGAGLQGRUOSBNA-UHFFFAOYSA-N
MW203.68 g/mol
LogP2.64
Rot. Bonds1

About 5-chlorothiophene-2-carbonyl isothiocyanate

5-chlorothiophene-2-carbonyl isothiocyanate (PubChem CID 11019968) has the molecular formula C6H2ClNOS2 and a molecular weight of 203.68 g/mol. Its IUPAC name is 5-chlorothiophene-2-carbonyl isothiocyanate.

Molecular Properties

Compound Name5-chlorothiophene-2-carbonyl isothiocyanate
PubChem CID11019968
Molecular FormulaC6H2ClNOS2
Molecular Weight203.68 g/mol
Exact Mass202.93
IUPAC Name5-chlorothiophene-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1ccc(Cl)s1
InChIInChI=1S/C6H2ClNOS2/c7-5-2-1-4(11-5)6(9)8-3-10/h1-2H
InChIKeyCGAGLQGRUOSBNA-UHFFFAOYSA-N
XLogP2.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.68
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5-chlorothiophene-2-carbonyl isothiocyanate?
The IUPAC name of 5-chlorothiophene-2-carbonyl isothiocyanate (CID 11019968) is 5-chlorothiophene-2-carbonyl isothiocyanate.
What is the SMILES notation for 5-chlorothiophene-2-carbonyl isothiocyanate?
The canonical SMILES for 5-chlorothiophene-2-carbonyl isothiocyanate is O=C(N=C=S)c1ccc(Cl)s1.
What is the InChIKey of 5-chlorothiophene-2-carbonyl isothiocyanate?
The InChIKey is CGAGLQGRUOSBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClNOS2/c7-5-2-1-4(11-5)6(9)8-3-10/h1-2H.
What are the key properties of 5-chlorothiophene-2-carbonyl isothiocyanate?
5-chlorothiophene-2-carbonyl isothiocyanate has a molecular weight of 203.68 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorothiophene-2-carbonyl isothiocyanate is sourced from PubChem (CID 11019968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).