N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C10H16F3NOS — CID 107026726

IUPACN-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(S)C(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C10H16F3NOS/c1-6(2)8(16)9(15)14(7-3-4-7)5-10(11,12)13/h6-8,16H,3-5H2,1-2H3
InChIKeyVRALLWIUPKNLDB-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.49
Rot. Bonds4

About N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide

N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 107026726) has the molecular formula C10H16F3NOS and a molecular weight of 255.30 g/mol. Its IUPAC name is N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID107026726
Molecular FormulaC10H16F3NOS
Molecular Weight255.30 g/mol
Exact Mass255.09
IUPAC NameN-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(S)C(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C10H16F3NOS/c1-6(2)8(16)9(15)14(7-3-4-7)5-10(11,12)13/h6-8,16H,3-5H2,1-2H3
InChIKeyVRALLWIUPKNLDB-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.49
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-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 107026726) is N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(S)C(=O)N(CC(F)(F)F)C1CC1.
What is the InChIKey of N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is VRALLWIUPKNLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NOS/c1-6(2)8(16)9(15)14(7-3-4-7)5-10(11,12)13/h6-8,16H,3-5H2,1-2H3.
What are the key properties of N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 255.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 107026726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).