N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide

C8H12F3NOS — CID 126773822

IUPACN-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1CCSC1
InChIInChI=1S/C8H12F3NOS/c1-12(5-8(9,10)11)7(13)6-2-3-14-4-6/h6H,2-5H2,1H3
InChIKeyDVSSOLRULQRQQB-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.76
Rot. Bonds2

About N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide

N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (PubChem CID 126773822) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
PubChem CID126773822
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC NameN-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1CCSC1
InChIInChI=1S/C8H12F3NOS/c1-12(5-8(9,10)11)7(13)6-2-3-14-4-6/h6H,2-5H2,1H3
InChIKeyDVSSOLRULQRQQB-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The IUPAC name of N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide (CID 126773822) is N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide.
What is the SMILES notation for N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The canonical SMILES for N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is CN(CC(F)(F)F)C(=O)C1CCSC1.
What is the InChIKey of N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
The InChIKey is DVSSOLRULQRQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NOS/c1-12(5-8(9,10)11)7(13)6-2-3-14-4-6/h6H,2-5H2,1H3.
What are the key properties of N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide?
N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide has a molecular weight of 227.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide is sourced from PubChem (CID 126773822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).