(1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene

C11H12F2OS — CID 15545475

IUPAC(1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene
SMILESCCOC(C=C(F)F)Sc1ccccc1
InChIInChI=1S/C11H12F2OS/c1-2-14-11(8-10(12)13)15-9-6-4-3-5-7-9/h3-8,11H,2H2,1H3
InChIKeyPUYYFTGPUXCYHJ-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.92
Rot. Bonds5

About (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene

(1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene (PubChem CID 15545475) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene.

Molecular Properties

Compound Name(1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene
PubChem CID15545475
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name(1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene
SMILESCCOC(C=C(F)F)Sc1ccccc1
InChIInChI=1S/C11H12F2OS/c1-2-14-11(8-10(12)13)15-9-6-4-3-5-7-9/h3-8,11H,2H2,1H3
InChIKeyPUYYFTGPUXCYHJ-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene?
The IUPAC name of (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene (CID 15545475) is (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene.
What is the SMILES notation for (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene?
The canonical SMILES for (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene is CCOC(C=C(F)F)Sc1ccccc1.
What is the InChIKey of (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene?
The InChIKey is PUYYFTGPUXCYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-2-14-11(8-10(12)13)15-9-6-4-3-5-7-9/h3-8,11H,2H2,1H3.
What are the key properties of (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene?
(1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene has a molecular weight of 230.28 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene is sourced from PubChem (CID 15545475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).