3-fluoro-4-methyl-1,1-dioxothian-4-amine

C6H12FNO2S — CID 105439415

IUPAC3-fluoro-4-methyl-1,1-dioxothian-4-amine
SMILESCC1(N)CCS(=O)(=O)CC1F
InChIInChI=1S/C6H12FNO2S/c1-6(8)2-3-11(9,10)4-5(6)7/h5H,2-4,8H2,1H3
InChIKeyPHODXXHMRAJDOB-UHFFFAOYSA-N
MW181.23 g/mol
LogP-0.14
Rot. Bonds

About 3-fluoro-4-methyl-1,1-dioxothian-4-amine

3-fluoro-4-methyl-1,1-dioxothian-4-amine (PubChem CID 105439415) has the molecular formula C6H12FNO2S and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-fluoro-4-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name3-fluoro-4-methyl-1,1-dioxothian-4-amine
PubChem CID105439415
Molecular FormulaC6H12FNO2S
Molecular Weight181.23 g/mol
Exact Mass181.06
IUPAC Name3-fluoro-4-methyl-1,1-dioxothian-4-amine
SMILESCC1(N)CCS(=O)(=O)CC1F
InChIInChI=1S/C6H12FNO2S/c1-6(8)2-3-11(9,10)4-5(6)7/h5H,2-4,8H2,1H3
InChIKeyPHODXXHMRAJDOB-UHFFFAOYSA-N
XLogP-0.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-1,1-dioxothian-4-amine?
The IUPAC name of 3-fluoro-4-methyl-1,1-dioxothian-4-amine (CID 105439415) is 3-fluoro-4-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for 3-fluoro-4-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for 3-fluoro-4-methyl-1,1-dioxothian-4-amine is CC1(N)CCS(=O)(=O)CC1F.
What is the InChIKey of 3-fluoro-4-methyl-1,1-dioxothian-4-amine?
The InChIKey is PHODXXHMRAJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO2S/c1-6(8)2-3-11(9,10)4-5(6)7/h5H,2-4,8H2,1H3.
What are the key properties of 3-fluoro-4-methyl-1,1-dioxothian-4-amine?
3-fluoro-4-methyl-1,1-dioxothian-4-amine has a molecular weight of 181.23 g/mol, XLogP of -0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 105439415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).