4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol

C13H19NO3S — CID 61104727

IUPAC4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCCN(c1cccc(C)c1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H19NO3S/c1-3-14(11-6-4-5-10(2)7-11)12-8-18(16,17)9-13(12)15/h4-7,12-13,15H,3,8-9H2,1-2H3
InChIKeyFOIQASGDVXQHCH-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.98
Rot. Bonds3

About 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol

4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol (PubChem CID 61104727) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol
PubChem CID61104727
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCCN(c1cccc(C)c1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H19NO3S/c1-3-14(11-6-4-5-10(2)7-11)12-8-18(16,17)9-13(12)15/h4-7,12-13,15H,3,8-9H2,1-2H3
InChIKeyFOIQASGDVXQHCH-UHFFFAOYSA-N
XLogP0.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
CID 126846713
4-fluoro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)benzamide
CID 21178410
N-cyclohexyl-N-ethyl-3-methylaniline
CID 21396772
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methylaniline
CID 61076731
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
1-(N-ethyl-3-methylanilino)-2,3-dihydro-1H-inden-4-ol
CID 82982103
(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365563
3-N-ethyl-3-N-(3-methylphenyl)cyclopentane-1,3-diamine
CID 79467781
4-N-(1,1-dioxothiolan-3-yl)-2-N,4-N-diethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112897644
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109003580
1-cyclopentyl-2-(N-ethyl-3-methylanilino)ethanone
CID 104750103
N-[2-(aminomethyl)-5-propylcyclohexyl]-N-ethyl-3-methylaniline
CID 63404368

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol (CID 61104727) is 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol is CCN(c1cccc(C)c1)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is FOIQASGDVXQHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-14(11-6-4-5-10(2)7-11)12-8-18(16,17)9-13(12)15/h4-7,12-13,15H,3,8-9H2,1-2H3.
What are the key properties of 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol?
4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 269.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 61104727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).