1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol

C14H21NO3S — CID 115338422

IUPAC1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(C)(O)C2(CN)CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-11-4-3-5-12(8-11)13(2,16)14(9-15)6-7-19(17,18)10-14/h3-5,8,16H,6-7,9-10,15H2,1-2H3
InChIKeyZKLCFNYIFSHDHP-UHFFFAOYSA-N
MW283.39 g/mol
LogP0.97
Rot. Bonds3

About 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol (PubChem CID 115338422) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol
PubChem CID115338422
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(C)(O)C2(CN)CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-11-4-3-5-12(8-11)13(2,16)14(9-15)6-7-19(17,18)10-14/h3-5,8,16H,6-7,9-10,15H2,1-2H3
InChIKeyZKLCFNYIFSHDHP-UHFFFAOYSA-N
XLogP0.97
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol?
The IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol (CID 115338422) is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol.
What is the SMILES notation for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol?
The canonical SMILES for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol is Cc1cccc(C(C)(O)C2(CN)CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol?
The InChIKey is ZKLCFNYIFSHDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11-4-3-5-12(8-11)13(2,16)14(9-15)6-7-19(17,18)10-14/h3-5,8,16H,6-7,9-10,15H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol?
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol has a molecular weight of 283.39 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 115338422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).