3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol

C13H21NO2S — CID 134860850

IUPAC3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol
SMILESCc1ccc(S(C)(=O)=NC(CO)C(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-10(2)13(9-15)14-17(4,16)12-7-5-11(3)6-8-12/h5-8,10,13,15H,9H2,1-4H3
InChIKeyRFHRBQBXZHHFPE-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.47
Rot. Bonds4

About 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol

3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol (PubChem CID 134860850) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol
PubChem CID134860850
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol
SMILESCc1ccc(S(C)(=O)=NC(CO)C(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-10(2)13(9-15)14-17(4,16)12-7-5-11(3)6-8-12/h5-8,10,13,15H,9H2,1-4H3
InChIKeyRFHRBQBXZHHFPE-UHFFFAOYSA-N
XLogP2.47
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-Hydroxymethyl-2-methylsulfanyl-ethyl)-4-methyl-benzenesulfonamide
CID 4681731
N-(1-(Hydroxymethyl)propyl)-4-methylbenzenesulfonamide
CID 3692570
(2S)-3-methyl-2-(p-tolylsulfonylamino)butanol
CID 10106521
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 25263445
2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
N-[(2R,3S)-1-hydroxy-2,4-dimethylpentan-3-yl]-4-methylbenzenesulfonamide
CID 14438223
(4S)-2-(4-Methylphenyl)-4-(propan-2-yl)-4,5-dihydro-1,2lambda~6~,3-oxathiazol-2-one
CID 25039156
N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 3396713
2-(Tosylamino)butan-1-ol
CID 11021103
3-Methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 22298438
(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 25039491
2-Butanol, 3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-, (2S)-
CID 10933197

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol?
The IUPAC name of 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol (CID 134860850) is 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol is Cc1ccc(S(C)(=O)=NC(CO)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol?
The InChIKey is RFHRBQBXZHHFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(2)13(9-15)14-17(4,16)12-7-5-11(3)6-8-12/h5-8,10,13,15H,9H2,1-4H3.
What are the key properties of 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol?
3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol has a molecular weight of 255.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]butan-1-ol is sourced from PubChem (CID 134860850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).