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

C13H18F3NO2S — CID 22298438

IUPAC3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol
SMILESCC(C)C(CO)N=S(C)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-9(2)12(8-18)17-20(3,19)11-6-4-10(5-7-11)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3
InChIKeyDZQWRMBCQCYHTO-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.18
Rot. Bonds4

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

3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol (PubChem CID 22298438) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol
PubChem CID22298438
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol
SMILESCC(C)C(CO)N=S(C)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-9(2)12(8-18)17-20(3,19)11-6-4-10(5-7-11)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3
InChIKeyDZQWRMBCQCYHTO-UHFFFAOYSA-N
XLogP3.18
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 25263446
(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
CID 23243902
(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 25039491
(2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2lambda6-thia-3-azacyclopent-2-ene 2-oxide
CID 25045095
4-ethyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765464
N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 24765545
4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765549
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 24765646
4-methyl-N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 57724044
N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 91518710
4-methyl-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)benzenesulfonamide
CID 154466828

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol?
The IUPAC name of 3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol (CID 22298438) is 3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol is CC(C)C(CO)N=S(C)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol?
The InChIKey is DZQWRMBCQCYHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-9(2)12(8-18)17-20(3,19)11-6-4-10(5-7-11)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3.
What are the key properties of 3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol?
3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol has a molecular weight of 309.35 g/mol, XLogP of 3.18, 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-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]butan-1-ol is sourced from PubChem (CID 22298438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).