imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane

C13H19NO2S — CID 167337245

IUPACimino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane
SMILES[H]N=S(=O)(c1ccc(CC(C)C)cc1)C1COC1
InChIInChI=1S/C13H19NO2S/c1-10(2)7-11-3-5-12(6-4-11)17(14,15)13-8-16-9-13/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeySEFCYHMDOBSTRD-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.69
Rot. Bonds4

About imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane

imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane (PubChem CID 167337245) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane
PubChem CID167337245
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameimino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane
SMILES[H]N=S(=O)(c1ccc(CC(C)C)cc1)C1COC1
InChIInChI=1S/C13H19NO2S/c1-10(2)7-11-3-5-12(6-4-11)17(14,15)13-8-16-9-13/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeySEFCYHMDOBSTRD-UHFFFAOYSA-N
XLogP2.69
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-4-[4-(2-methylpropyl)phenyl]sulfonylmorpholine
CID 17375832
N-cyclopropyl-4-(2-methylpropyl)benzenesulfonamide
CID 19681069
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
N-cyclopentyl-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 112820136
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide
CID 97243583
(3S,4R)-4-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]oxolan-3-ol
CID 126803990
1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
CID 93189797
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 43598434
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031

Frequently Asked Questions

What is the IUPAC name of imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane?
The IUPAC name of imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane (CID 167337245) is imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane.
What is the SMILES notation for imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane?
The canonical SMILES for imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane is [H]N=S(=O)(c1ccc(CC(C)C)cc1)C1COC1.
What is the InChIKey of imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane?
The InChIKey is SEFCYHMDOBSTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)7-11-3-5-12(6-4-11)17(14,15)13-8-16-9-13/h3-6,10,13-14H,7-9H2,1-2H3.
What are the key properties of imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane?
imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane has a molecular weight of 253.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[4-(2-methylpropyl)phenyl]-(oxetan-3-yl)-oxo-λ6-sulfane is sourced from PubChem (CID 167337245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).