methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane

C12H15NOS — CID 102125898

IUPACmethyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane
SMILESCCC#CCN=S(C)(=O)c1ccccc1
InChIInChI=1S/C12H15NOS/c1-3-4-8-11-13-15(2,14)12-9-6-5-7-10-12/h5-7,9-10H,3,11H2,1-2H3
InChIKeyGVSOBNGGAQZQNP-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.56
Rot. Bonds2

About methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane

methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane (PubChem CID 102125898) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane.

Molecular Properties

Compound Namemethyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane
PubChem CID102125898
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Namemethyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane
SMILESCCC#CCN=S(C)(=O)c1ccccc1
InChIInChI=1S/C12H15NOS/c1-3-4-8-11-13-15(2,14)12-9-6-5-7-10-12/h5-7,9-10H,3,11H2,1-2H3
InChIKeyGVSOBNGGAQZQNP-UHFFFAOYSA-N
XLogP2.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethylimino-methyl-oxo-phenyl-lambda6-sulfane
CID 10560548
(N-amino-S-methylsulfonimidoyl)benzene
CID 129116146
methyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 519772
trimethyl-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]silane
CID 25041125
N-(methyl-oxo-phenyl-λ6-sulfanylidene)acetamide
CID 12033157
hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane
CID 135015960
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
methyl-oxo-phenyl-(2-thiophen-2-ylethynylimino)-λ6-sulfane
CID 132542660
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
benzene;benzenesulfonyl chloride
CID 87647314
benzenesulfonylimino(diethyl)phosphanium
CID 118474033
(1-ethylcyclopropyl)sulfonylbenzene
CID 70894852

Frequently Asked Questions

What is the IUPAC name of methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane?
The IUPAC name of methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane (CID 102125898) is methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane.
What is the SMILES notation for methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane?
The canonical SMILES for methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane is CCC#CCN=S(C)(=O)c1ccccc1.
What is the InChIKey of methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane?
The InChIKey is GVSOBNGGAQZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-4-8-11-13-15(2,14)12-9-6-5-7-10-12/h5-7,9-10H,3,11H2,1-2H3.
What are the key properties of methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane?
methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane has a molecular weight of 221.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-pent-2-ynylimino-phenyl-λ6-sulfane is sourced from PubChem (CID 102125898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).