thiophene-2-carbonyl isothiocyanate

C6H3NOS2 — CID 15917157

IUPACthiophene-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1cccs1
InChIInChI=1S/C6H3NOS2/c8-6(7-4-9)5-2-1-3-10-5/h1-3H
InChIKeyPMWOKSZHCNQIDC-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.99
Rot. Bonds1

About thiophene-2-carbonyl isothiocyanate

thiophene-2-carbonyl isothiocyanate (PubChem CID 15917157) has the molecular formula C6H3NOS2 and a molecular weight of 169.23 g/mol. Its IUPAC name is thiophene-2-carbonyl isothiocyanate.

Molecular Properties

Compound Namethiophene-2-carbonyl isothiocyanate
PubChem CID15917157
Molecular FormulaC6H3NOS2
Molecular Weight169.23 g/mol
Exact Mass168.97
IUPAC Namethiophene-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1cccs1
InChIInChI=1S/C6H3NOS2/c8-6(7-4-9)5-2-1-3-10-5/h1-3H
InChIKeyPMWOKSZHCNQIDC-UHFFFAOYSA-N
XLogP1.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.99
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 thiophene-2-carbonyl isothiocyanate?
The IUPAC name of thiophene-2-carbonyl isothiocyanate (CID 15917157) is thiophene-2-carbonyl isothiocyanate.
What is the SMILES notation for thiophene-2-carbonyl isothiocyanate?
The canonical SMILES for thiophene-2-carbonyl isothiocyanate is O=C(N=C=S)c1cccs1.
What is the InChIKey of thiophene-2-carbonyl isothiocyanate?
The InChIKey is PMWOKSZHCNQIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NOS2/c8-6(7-4-9)5-2-1-3-10-5/h1-3H.
What are the key properties of thiophene-2-carbonyl isothiocyanate?
thiophene-2-carbonyl isothiocyanate has a molecular weight of 169.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophene-2-carbonyl isothiocyanate is sourced from PubChem (CID 15917157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).