(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide

C13H19NOS2 — CID 162413640

IUPAC(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C\CSCc1ccccc1
InChIInChI=1S/C13H19NOS2/c1-13(2,3)17(15)14-9-10-16-11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3/b14-9-/t17-/m1/s1
InChIKeyXRLJSUKBACWEIB-CRPZLVSXSA-N
MW269.44 g/mol
LogP3.45
Rot. Bonds5

About (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide

(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide (PubChem CID 162413640) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide
PubChem CID162413640
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C\CSCc1ccccc1
InChIInChI=1S/C13H19NOS2/c1-13(2,3)17(15)14-9-10-16-11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3/b14-9-/t17-/m1/s1
InChIKeyXRLJSUKBACWEIB-CRPZLVSXSA-N
XLogP3.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4E)-4-tert-butylsulfinyliminobutanoate
CID 156777650
(NE)-2-methyl-N-(2-phenylmethoxypropylidene)propane-2-sulfinamide
CID 129053216
(S)-2-methyl-N-[(2S)-2-phenylmethoxypropylidene]propane-2-sulfinamide
CID 129053217
(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
CID 177384811
(NZ,R)-2-methyl-N-propylidenepropane-2-sulfinamide
CID 129286833
N-[3-(3-cyclopropylphenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 156621609
(R)-2-methyl-N-[[1-(2-phenylmethoxyethyl)cyclopentyl]methylidene]propane-2-sulfinamide
CID 170578969
(NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide
CID 90205741
(NE,R)-N-(2-fluoroethylidene)-2-methylpropane-2-sulfinamide
CID 50939528
N-[(2-ethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 69246123
(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87750973
2-methyl-N-[2-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide
CID 66579129

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide (CID 162413640) is (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C\CSCc1ccccc1.
What is the InChIKey of (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is XRLJSUKBACWEIB-CRPZLVSXSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-13(2,3)17(15)14-9-10-16-11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3/b14-9-/t17-/m1/s1.
What are the key properties of (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide?
(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 269.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162413640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).