3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine

C12H16FNO2S — CID 114349776

IUPAC3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)ccc1CC1(N)CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO2S/c1-9-6-11(13)3-2-10(9)7-12(14)4-5-17(15,16)8-12/h2-3,6H,4-5,7-8,14H2,1H3
InChIKeyXITWURNYFHZYJW-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.19
Rot. Bonds2

About 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine

3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 114349776) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID114349776
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)ccc1CC1(N)CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO2S/c1-9-6-11(13)3-2-10(9)7-12(14)4-5-17(15,16)8-12/h2-3,6H,4-5,7-8,14H2,1H3
InChIKeyXITWURNYFHZYJW-UHFFFAOYSA-N
XLogP1.19
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 114349776) is 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine is Cc1cc(F)ccc1CC1(N)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is XITWURNYFHZYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-9-6-11(13)3-2-10(9)7-12(14)4-5-17(15,16)8-12/h2-3,6H,4-5,7-8,14H2,1H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 257.33 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 114349776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).