(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide

C17H25NO2S — CID 135072030

IUPAC(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide
SMILESCc1ccc(C(=O)CCCC/C=N/[S@](=O)C(C)(C)C)cc1
InChIInChI=1S/C17H25NO2S/c1-14-9-11-15(12-10-14)16(19)8-6-5-7-13-18-21(20)17(2,3)4/h9-13H,5-8H2,1-4H3/b18-13+/t21-/m1/s1
InChIKeyIAVHFAMTGJXYDD-DILWRCETSA-N
MW307.46 g/mol
LogP4.27
Rot. Bonds7

About (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide (PubChem CID 135072030) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide
PubChem CID135072030
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide
SMILESCc1ccc(C(=O)CCCC/C=N/[S@](=O)C(C)(C)C)cc1
InChIInChI=1S/C17H25NO2S/c1-14-9-11-15(12-10-14)16(19)8-6-5-7-13-18-21(20)17(2,3)4/h9-13H,5-8H2,1-4H3/b18-13+/t21-/m1/s1
InChIKeyIAVHFAMTGJXYDD-DILWRCETSA-N
XLogP4.27
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.27
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

(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide
CID 135072596
(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
CID 177384811
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
(NE,S)-N-decylidene-2-methylpropane-2-sulfinamide
CID 57331784
(S)-N-(6-chlorohexylidene)-2-methylpropane-2-sulfinamide
CID 124645955
(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide
CID 57333504
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941
methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
4-cyclohexyl-1-(4-methylphenyl)butan-1-one
CID 10514463
benzyl (4E)-4-tert-butylsulfinyliminobutanoate
CID 156777650
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide (CID 135072030) is (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide is Cc1ccc(C(=O)CCCC/C=N/[S@](=O)C(C)(C)C)cc1.
What is the InChIKey of (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide?
The InChIKey is IAVHFAMTGJXYDD-DILWRCETSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-14-9-11-15(12-10-14)16(19)8-6-5-7-13-18-21(20)17(2,3)4/h9-13H,5-8H2,1-4H3/b18-13+/t21-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide has a molecular weight of 307.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide is sourced from PubChem (CID 135072030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).