4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol

C13H19NO3S — CID 64681377

IUPAC4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESCCc1ccccc1CNC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H19NO3S/c1-2-10-5-3-4-6-11(10)7-14-12-8-18(16,17)9-13(12)15/h3-6,12-15H,2,7-9H2,1H3
InChIKeyOCONBNZVTIMJNC-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.50
Rot. Bonds4

About 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol

4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 64681377) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
PubChem CID64681377
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESCCc1ccccc1CNC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H19NO3S/c1-2-10-5-3-4-6-11(10)7-14-12-8-18(16,17)9-13(12)15/h3-6,12-15H,2,7-9H2,1H3
InChIKeyOCONBNZVTIMJNC-UHFFFAOYSA-N
XLogP0.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-diethylphenyl)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]acetamide
CID 164663281
4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 103114941
trans-(1R,2R)-2-[(2-ethylphenyl)methylamino]cyclohexan-1-ol
CID 102731298
4-(ethylamino)-1,1-dioxothiolan-3-ol
CID 6484129
(3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol
CID 1413789
4-[(4-hydroxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 114331750
N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
CID 62391393
(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
4-[(4-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665713
(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 167925671
4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride
CID 18558678
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol (CID 64681377) is 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol is CCc1ccccc1CNC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is OCONBNZVTIMJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-10-5-3-4-6-11(10)7-14-12-8-18(16,17)9-13(12)15/h3-6,12-15H,2,7-9H2,1H3.
What are the key properties of 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol?
4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 269.37 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 64681377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).