1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane

C9H12ClNOS — CID 91565887

IUPAC1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane
SMILESCC(c1ccc(Cl)nc1)=S(C)(C)=O
InChIInChI=1S/C9H12ClNOS/c1-7(13(2,3)12)8-4-5-9(10)11-6-8/h4-6H,1-3H3
InChIKeyFOLQLDKISCMYIE-UHFFFAOYSA-N
MW217.72 g/mol
LogP1.82
Rot. Bonds1

About 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane

1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane (PubChem CID 91565887) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane
PubChem CID91565887
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane
SMILESCC(c1ccc(Cl)nc1)=S(C)(C)=O
InChIInChI=1S/C9H12ClNOS/c1-7(13(2,3)12)8-4-5-9(10)11-6-8/h4-6H,1-3H3
InChIKeyFOLQLDKISCMYIE-UHFFFAOYSA-N
XLogP1.82
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloropyridine-3-carboxylate
CID 6933309
6-chloropyridine-3-carboxamide;dihydrochloride
CID 87764201
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
6-chloro-N,N-dimethylpyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride
CID 159595421
6-chloropyridine-3-sulfonic acid
CID 2762861
6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;hydrochloride
CID 158925044
6-chloro-N-(3-methylsulfonylphenyl)pyridine-3-carboxamide
CID 9071047
1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione
CID 90363391
carbonic acid;2,5-dichloropyridine
CID 159285207
3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 55267358
(6-chloro-3-pyridinyl)-cyclopropylmethanone
CID 11550101
2-amino-1-(6-chloro-3-pyridinyl)ethanone;hydrochloride
CID 88879940

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane?
The IUPAC name of 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane (CID 91565887) is 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane is CC(c1ccc(Cl)nc1)=S(C)(C)=O.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane?
The InChIKey is FOLQLDKISCMYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-7(13(2,3)12)8-4-5-9(10)11-6-8/h4-6H,1-3H3.
What are the key properties of 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane?
1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane has a molecular weight of 217.72 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)ethylidene-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 91565887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).