(NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide

C12H17NOS2 — CID 155929941

IUPAC(NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/CSc1ccccc1
InChIInChI=1S/C12H17NOS2/c1-12(2,3)16(14)13-9-10-15-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b13-9+/t16-/m0/s1
InChIKeyXBYRYSOUUOANNN-WQMJKPAKSA-N
MW255.41 g/mol
LogP3.31
Rot. Bonds4

About (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide

(NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide (PubChem CID 155929941) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide
PubChem CID155929941
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC Name(NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/CSc1ccccc1
InChIInChI=1S/C12H17NOS2/c1-12(2,3)16(14)13-9-10-15-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b13-9+/t16-/m0/s1
InChIKeyXBYRYSOUUOANNN-WQMJKPAKSA-N
XLogP3.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 60149024
[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene
CID 134216299
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CID 778848
n,n-Diethyl-2-(phenylsulfinyl)ethanamine
CID 880114
Cyclopenten-1-ylmethyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 16680147
Methyl-oxo-phenyl-prop-2-enylimino-lambda6-sulfane
CID 11819997
Ethylimino-methyl-oxo-phenyl-lambda6-sulfane
CID 12033917
Cyclohexen-1-ylmethyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 10682090
Butylimino-methyl-oxo-phenyl-lambda6-sulfane
CID 11820473
2,2-Dimethylpropylimino-methyl-oxo-phenyl-lambda6-sulfane
CID 12033918
Ethyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 12463943
Tert-butylsulfanylimino-methyl-oxo-phenyl-lambda6-sulfane
CID 12920719

Frequently Asked Questions

What is the IUPAC name of (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide (CID 155929941) is (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C/CSc1ccccc1.
What is the InChIKey of (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide?
The InChIKey is XBYRYSOUUOANNN-WQMJKPAKSA-N. The full InChI is InChI=1S/C12H17NOS2/c1-12(2,3)16(14)13-9-10-15-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b13-9+/t16-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide?
(NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide has a molecular weight of 255.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide is sourced from PubChem (CID 155929941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).