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

C10H18F3NOS — CID 107026741

IUPAC3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)C(S)C(C)C
InChIInChI=1S/C10H18F3NOS/c1-4-5-14(6-10(11,12)13)9(15)8(16)7(2)3/h7-8,16H,4-6H2,1-3H3
InChIKeyFVGCHDZBVPQAKT-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.74
Rot. Bonds5

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

3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 107026741) has the molecular formula C10H18F3NOS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID107026741
Molecular FormulaC10H18F3NOS
Molecular Weight257.32 g/mol
Exact Mass257.11
IUPAC Name3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)C(S)C(C)C
InChIInChI=1S/C10H18F3NOS/c1-4-5-14(6-10(11,12)13)9(15)8(16)7(2)3/h7-8,16H,4-6H2,1-3H3
InChIKeyFVGCHDZBVPQAKT-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.74
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 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 107026741) is 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CCCN(CC(F)(F)F)C(=O)C(S)C(C)C.
What is the InChIKey of 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is FVGCHDZBVPQAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NOS/c1-4-5-14(6-10(11,12)13)9(15)8(16)7(2)3/h7-8,16H,4-6H2,1-3H3.
What are the key properties of 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 257.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 107026741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).