tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane

C11H17NOS2 — CID 12920719

IUPACtert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane
SMILESCC(C)(C)SN=S(C)(=O)c1ccccc1
InChIInChI=1S/C11H17NOS2/c1-11(2,3)14-12-15(4,13)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyIXTXWYKIUMECJX-UHFFFAOYSA-N
MW243.40 g/mol
LogP3.59
Rot. Bonds2

About tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane

tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane (PubChem CID 12920719) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol. Its IUPAC name is tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane.

Molecular Properties

Compound Nametert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane
PubChem CID12920719
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Nametert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane
SMILESCC(C)(C)SN=S(C)(=O)c1ccccc1
InChIInChI=1S/C11H17NOS2/c1-11(2,3)14-12-15(4,13)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyIXTXWYKIUMECJX-UHFFFAOYSA-N
XLogP3.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl phenyl sulfone
CID 18369
Phenyl vinyl sulfone
CID 79664
Methyl phenyl sulfoxide
CID 14516
(Ethylsulphonyl)benzene
CID 69032
Butyl phenyl sulfone
CID 238507
4-(Methanesulfonyl)benzene-1-sulfonamide
CID 120313
((1-Methylethyl)sulfonyl)benzene
CID 199476
(Diphenylimino-lambda6-sulfanyl)one
CID 425251
Phenyl vinyl sulphoxide
CID 88544
Phenyl t-butyl sulfone
CID 138142
Methylthiomethyl phenyl sulfone
CID 643313
4-(Propylsulfanyl)benzenesulfonamide
CID 71720662

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane?
The IUPAC name of tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane (CID 12920719) is tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane.
What is the SMILES notation for tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane?
The canonical SMILES for tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane is CC(C)(C)SN=S(C)(=O)c1ccccc1.
What is the InChIKey of tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane?
The InChIKey is IXTXWYKIUMECJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS2/c1-11(2,3)14-12-15(4,13)10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane?
tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane has a molecular weight of 243.40 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane is sourced from PubChem (CID 12920719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).