N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide

C9H16F3NOS — CID 167213708

IUPACN-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(C)CS
InChIInChI=1S/C9H16F3NOS/c1-5(2)7(6(3)4-15)13-8(14)9(10,11)12/h5-7,15H,4H2,1-3H3,(H,13,14)/t6?,7-/m0/s1
InChIKeyJQXSZSIBRZAXPU-MLWJPKLSSA-N
MW243.29 g/mol
LogP2.26
Rot. Bonds4

About N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide

N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 167213708) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID167213708
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC NameN-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(C)CS
InChIInChI=1S/C9H16F3NOS/c1-5(2)7(6(3)4-15)13-8(14)9(10,11)12/h5-7,15H,4H2,1-3H3,(H,13,14)/t6?,7-/m0/s1
InChIKeyJQXSZSIBRZAXPU-MLWJPKLSSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
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-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide (CID 167213708) is N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(C)CS.
What is the InChIKey of N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JQXSZSIBRZAXPU-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-5(2)7(6(3)4-15)13-8(14)9(10,11)12/h5-7,15H,4H2,1-3H3,(H,13,14)/t6?,7-/m0/s1.
What are the key properties of N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 243.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,4-dimethyl-1-sulfanylpentan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 167213708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).