1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine

C8H14F3NO2S — CID 63225936

IUPAC1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine
SMILESO=S1(=O)CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-4-12-7-1-5-15(13,14)6-2-7/h7,12H,1-6H2
InChIKeyVUAYMBDHXJYDAX-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.11
Rot. Bonds3

About 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine

1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine (PubChem CID 63225936) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine
PubChem CID63225936
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine
SMILESO=S1(=O)CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-4-12-7-1-5-15(13,14)6-2-7/h7,12H,1-6H2
InChIKeyVUAYMBDHXJYDAX-UHFFFAOYSA-N
XLogP1.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine?
The IUPAC name of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine (CID 63225936) is 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine is O=S1(=O)CCC(NCCC(F)(F)F)CC1.
What is the InChIKey of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine?
The InChIKey is VUAYMBDHXJYDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)3-4-12-7-1-5-15(13,14)6-2-7/h7,12H,1-6H2.
What are the key properties of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine?
1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine has a molecular weight of 245.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine is sourced from PubChem (CID 63225936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).