N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H10F3N3O2S2 — CID 114448757

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESO=S1(=O)CCCC1CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H10F3N3O2S2/c9-8(10,11)6-13-14-7(17-6)12-4-5-2-1-3-18(5,15)16/h5H,1-4H2,(H,12,14)
InChIKeyMMJJGLQJOVWYMA-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.55
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448757) has the molecular formula C8H10F3N3O2S2 and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448757
Molecular FormulaC8H10F3N3O2S2
Molecular Weight301.32 g/mol
Exact Mass301.02
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESO=S1(=O)CCCC1CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H10F3N3O2S2/c9-8(10,11)6-13-14-7(17-6)12-4-5-2-1-3-18(5,15)16/h5H,1-4H2,(H,12,14)
InChIKeyMMJJGLQJOVWYMA-UHFFFAOYSA-N
XLogP1.55
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448757) is N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is O=S1(=O)CCCC1CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MMJJGLQJOVWYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S2/c9-8(10,11)6-13-14-7(17-6)12-4-5-2-1-3-18(5,15)16/h5H,1-4H2,(H,12,14).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 301.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).