4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol

C13H19NO3S — CID 81360358

IUPAC4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol
SMILESCc1cccc([C@H](C)NC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C13H19NO3S/c1-9-4-3-5-11(6-9)10(2)14-12-7-18(16,17)8-13(12)15/h3-6,10,12-15H,7-8H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeyUUGORJQBEWZIRG-PKSQDBQZSA-N
MW269.37 g/mol
LogP0.80
Rot. Bonds3

About 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol

4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 81360358) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID81360358
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol
SMILESCc1cccc([C@H](C)NC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C13H19NO3S/c1-9-4-3-5-11(6-9)10(2)14-12-7-18(16,17)8-13(12)15/h3-6,10,12-15H,7-8H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeyUUGORJQBEWZIRG-PKSQDBQZSA-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

1,1-dioxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]thiolan-3-ol
CID 81403977
4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
CID 60666002
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
CID 129323198
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]cyclopentan-1-amine
CID 81363310
4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
CID 60665717
5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-propan-2-ylcyclohexan-1-amine
CID 81364343
N-[(1S)-1-(3-methylphenyl)ethyl]-2-methylsulfonylcyclopentan-1-amine
CID 81364185
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine
CID 81364140
N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 81364403
N-[(1S)-1-(3-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81364522
1,1-dioxo-4-(1-phenylpropan-2-ylamino)thiolan-3-ol
CID 55149563
N-[(1R)-1-(3-methylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364745

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol (CID 81360358) is 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol is Cc1cccc([C@H](C)NC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is UUGORJQBEWZIRG-PKSQDBQZSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-4-3-5-11(6-9)10(2)14-12-7-18(16,17)8-13(12)15/h3-6,10,12-15H,7-8H2,1-2H3/t10-,12?,13?/m0/s1.
What are the key properties of 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol?
4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-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-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 81360358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).