methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane

C13H11NOS2 — CID 132542660

IUPACmethyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane
SMILESCS(=O)(=NC#Cc1cccs1)c1ccccc1
InChIInChI=1S/C13H11NOS2/c1-17(15,13-7-3-2-4-8-13)14-10-9-12-6-5-11-16-12/h2-8,11H,1H3
InChIKeyYXXUQXBPEGNWOT-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.21
Rot. Bonds1

About methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane

methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane (PubChem CID 132542660) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane.

Molecular Properties

Compound Namemethyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane
PubChem CID132542660
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Namemethyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane
SMILESCS(=O)(=NC#Cc1cccs1)c1ccccc1
InChIInChI=1S/C13H11NOS2/c1-17(15,13-7-3-2-4-8-13)14-10-9-12-6-5-11-16-12/h2-8,11H,1H3
InChIKeyYXXUQXBPEGNWOT-UHFFFAOYSA-N
XLogP3.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzenesulfonyl)ethynyl]thiophene
CID 162405289
methyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 519772
(N-amino-S-methylsulfonimidoyl)benzene
CID 129116146
2-[2-[methyl(2-thiophen-2-ylethynyl)phosphoryl]ethynyl]thiophene
CID 164687205
oxo-diphenyl-(2-phenylethynylimino)-λ6-sulfane
CID 134957660
4-methyl-N-(1-phenylethyl)-N-(2-thiophen-2-ylethynyl)benzenesulfonamide
CID 134922970
2-[2-[4-(benzenesulfonylmethyl)-2,5-diheptylphenyl]ethynyl]thiophene
CID 101381147
ethane;thiophene-2-carbonitrile
CID 143604797
methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane
CID 102125898
trimethyl-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]silane
CID 25041125
N-(methyl-oxo-phenyl-λ6-sulfanylidene)acetamide
CID 12033157
2-phenyl-4-thiophen-2-ylbut-3-yn-2-ol
CID 130055842

Frequently Asked Questions

What is the IUPAC name of methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane?
The IUPAC name of methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane (CID 132542660) is methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane.
What is the SMILES notation for methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane?
The canonical SMILES for methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane is CS(=O)(=NC#Cc1cccs1)c1ccccc1.
What is the InChIKey of methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane?
The InChIKey is YXXUQXBPEGNWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c1-17(15,13-7-3-2-4-8-13)14-10-9-12-6-5-11-16-12/h2-8,11H,1H3.
What are the key properties of methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane?
methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane has a molecular weight of 261.37 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane is sourced from PubChem (CID 132542660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).