(2-sulfanylidene-3-pyridinylidene)methanone

C6H3NOS — CID 45033361

IUPAC(2-sulfanylidene-3-pyridinylidene)methanone
SMILESO=C=C1C=CC=NC1=S
InChIInChI=1S/C6H3NOS/c8-4-5-2-1-3-7-6(5)9/h1-3H
InChIKeyFDQIKDUGMABROB-UHFFFAOYSA-N
MW137.16 g/mol
LogP0.71
Rot. Bonds

About (2-sulfanylidene-3-pyridinylidene)methanone

(2-sulfanylidene-3-pyridinylidene)methanone (PubChem CID 45033361) has the molecular formula C6H3NOS and a molecular weight of 137.16 g/mol. Its IUPAC name is (2-sulfanylidene-3-pyridinylidene)methanone.

Molecular Properties

Compound Name(2-sulfanylidene-3-pyridinylidene)methanone
PubChem CID45033361
Molecular FormulaC6H3NOS
Molecular Weight137.16 g/mol
Exact Mass136.99
IUPAC Name(2-sulfanylidene-3-pyridinylidene)methanone
SMILESO=C=C1C=CC=NC1=S
InChIInChI=1S/C6H3NOS/c8-4-5-2-1-3-7-6(5)9/h1-3H
InChIKeyFDQIKDUGMABROB-UHFFFAOYSA-N
XLogP0.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-3-pyridinylidene)methanone?
The IUPAC name of (2-sulfanylidene-3-pyridinylidene)methanone (CID 45033361) is (2-sulfanylidene-3-pyridinylidene)methanone.
What is the SMILES notation for (2-sulfanylidene-3-pyridinylidene)methanone?
The canonical SMILES for (2-sulfanylidene-3-pyridinylidene)methanone is O=C=C1C=CC=NC1=S.
What is the InChIKey of (2-sulfanylidene-3-pyridinylidene)methanone?
The InChIKey is FDQIKDUGMABROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NOS/c8-4-5-2-1-3-7-6(5)9/h1-3H.
What are the key properties of (2-sulfanylidene-3-pyridinylidene)methanone?
(2-sulfanylidene-3-pyridinylidene)methanone has a molecular weight of 137.16 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-3-pyridinylidene)methanone is sourced from PubChem (CID 45033361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).