(S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide

C13H19NO2S2 — CID 166529078

IUPAC(S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(C=N[S@@](=O)C(C)(C)C)ccc1SC
InChIInChI=1S/C13H19NO2S2/c1-13(2,3)18(15)14-9-10-6-7-12(17-5)11(8-10)16-4/h6-9H,1-5H3/t18-/m0/s1
InChIKeyOMYXDVUQVVKLMJ-SFHVURJKSA-N
MW285.43 g/mol
LogP3.30
Rot. Bonds4

About (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide

(S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 166529078) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID166529078
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name(S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(C=N[S@@](=O)C(C)(C)C)ccc1SC
InChIInChI=1S/C13H19NO2S2/c1-13(2,3)18(15)14-9-10-6-7-12(17-5)11(8-10)16-4/h6-9H,1-5H3/t18-/m0/s1
InChIKeyOMYXDVUQVVKLMJ-SFHVURJKSA-N
XLogP3.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-5-methoxy-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167614204
(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150591949
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(R)-N-[(4-chloro-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71033001
(R)-N-[(3-chloro-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 98010149
(R)-N-[(2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 131864709
(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide
CID 135023920
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
(R)-N-[(6-methoxy-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67503979
N-[(6-methoxy-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67503978
(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide
CID 155662872
(R)-N-[(4-bromo-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 172861335

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 166529078) is (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide is COc1cc(C=N[S@@](=O)C(C)(C)C)ccc1SC.
What is the InChIKey of (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is OMYXDVUQVVKLMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-13(2,3)18(15)14-9-10-6-7-12(17-5)11(8-10)16-4/h6-9H,1-5H3/t18-/m0/s1.
What are the key properties of (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 285.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166529078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).