4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane

C14H23F2NOS — CID 143745216

IUPAC4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane
SMILESC/N=C(/CC(=O)c1cccs1)C(C)(F)F.CC.CC
InChIInChI=1S/C10H11F2NOS.2C2H6/c1-10(11,12)9(13-2)6-7(14)8-4-3-5-15-8;2*1-2/h3-5H,6H2,1-2H3;2*1-2H3/b13-9-;;
InChIKeyJFFWUJVOIAFXOE-WOAHMTPUSA-N
MW291.41 g/mol
LogP5.10
Rot. Bonds4

About 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane

4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane (PubChem CID 143745216) has the molecular formula C14H23F2NOS and a molecular weight of 291.41 g/mol. Its IUPAC name is 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane.

Molecular Properties

Compound Name4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane
PubChem CID143745216
Molecular FormulaC14H23F2NOS
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane
SMILESC/N=C(/CC(=O)c1cccs1)C(C)(F)F.CC.CC
InChIInChI=1S/C10H11F2NOS.2C2H6/c1-10(11,12)9(13-2)6-7(14)8-4-3-5-15-8;2*1-2/h3-5H,6H2,1-2H3;2*1-2H3/b13-9-;;
InChIKeyJFFWUJVOIAFXOE-WOAHMTPUSA-N
XLogP5.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane?
The IUPAC name of 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane (CID 143745216) is 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane.
What is the SMILES notation for 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane?
The canonical SMILES for 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane is C/N=C(/CC(=O)c1cccs1)C(C)(F)F.CC.CC.
What is the InChIKey of 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane?
The InChIKey is JFFWUJVOIAFXOE-WOAHMTPUSA-N. The full InChI is InChI=1S/C10H11F2NOS.2C2H6/c1-10(11,12)9(13-2)6-7(14)8-4-3-5-15-8;2*1-2/h3-5H,6H2,1-2H3;2*1-2H3/b13-9-;;.
What are the key properties of 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane?
4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane has a molecular weight of 291.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methylimino-1-thiophen-2-ylpentan-1-one;ethane is sourced from PubChem (CID 143745216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).