N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C8H12F3NOS — CID 107026734

IUPACN-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCS)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C8H12F3NOS/c9-8(10,11)5-12(6-1-2-6)7(13)3-4-14/h6,14H,1-5H2
InChIKeyBCRQTWQJMMSEPG-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.86
Rot. Bonds4

About N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 107026734) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID107026734
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC NameN-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCS)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C8H12F3NOS/c9-8(10,11)5-12(6-1-2-6)7(13)3-4-14/h6,14H,1-5H2
InChIKeyBCRQTWQJMMSEPG-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 107026734) is N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is O=C(CCS)N(CC(F)(F)F)C1CC1.
What is the InChIKey of N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is BCRQTWQJMMSEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NOS/c9-8(10,11)5-12(6-1-2-6)7(13)3-4-14/h6,14H,1-5H2.
What are the key properties of N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 227.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 107026734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).