4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol

C13H19NO3S — CID 60665782

IUPAC4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol
SMILESCc1ccccc1C(C)NC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H19NO3S/c1-9-5-3-4-6-11(9)10(2)14-12-7-18(16,17)8-13(12)15/h3-6,10,12-15H,7-8H2,1-2H3
InChIKeyCZPLGKHMQXKXNT-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.80
Rot. Bonds3

About 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol

4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol (PubChem CID 60665782) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol
PubChem CID60665782
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol
SMILESCc1ccccc1C(C)NC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H19NO3S/c1-9-5-3-4-6-11(9)10(2)14-12-7-18(16,17)8-13(12)15/h3-6,10,12-15H,7-8H2,1-2H3
InChIKeyCZPLGKHMQXKXNT-UHFFFAOYSA-N
XLogP0.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
CID 60666002
4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
CID 60665717
4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol
CID 81360358
2-methyl-N-[1-(2-methylphenyl)ethyl]cyclopropan-1-amine
CID 62397879
1,1-dioxo-4-(1-phenylpropan-2-ylamino)thiolan-3-ol
CID 55149563
1,1-dioxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]thiolan-3-ol
CID 81403977
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
CID 129323198
2,5-dimethyl-N-[(1R)-1-(2-methylphenyl)ethyl]cyclohexan-1-amine
CID 81373172
2,4-dimethyl-N-[(1R)-1-(2-methylphenyl)ethyl]cyclohexan-1-amine
CID 81375454
N-[(1R)-1-(2-methylphenyl)ethyl]oxetan-3-amine
CID 81373882
N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 81374392
4-methyl-N-[1-(2-methylphenyl)ethyl]cyclohexan-1-amine
CID 43081539

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol (CID 60665782) is 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol is Cc1ccccc1C(C)NC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is CZPLGKHMQXKXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-5-3-4-6-11(9)10(2)14-12-7-18(16,17)8-13(12)15/h3-6,10,12-15H,7-8H2,1-2H3.
What are the key properties of 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol?
4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 269.37 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylphenyl)ethylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60665782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).