3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene

C7H12F2S2 — CID 101166122

IUPAC3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene
SMILESCCSC(C=C(F)F)SCC
InChIInChI=1S/C7H12F2S2/c1-3-10-7(11-4-2)5-6(8)9/h5,7H,3-4H2,1-2H3
InChIKeyTXKNVKXRSIEEFR-UHFFFAOYSA-N
MW198.30 g/mol
LogP3.60
Rot. Bonds5

About 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene

3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene (PubChem CID 101166122) has the molecular formula C7H12F2S2 and a molecular weight of 198.30 g/mol. Its IUPAC name is 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene.

Molecular Properties

Compound Name3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene
PubChem CID101166122
Molecular FormulaC7H12F2S2
Molecular Weight198.30 g/mol
Exact Mass198.03
IUPAC Name3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene
SMILESCCSC(C=C(F)F)SCC
InChIInChI=1S/C7H12F2S2/c1-3-10-7(11-4-2)5-6(8)9/h5,7H,3-4H2,1-2H3
InChIKeyTXKNVKXRSIEEFR-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.30
LogP ≤ 53.60
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 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene?
The IUPAC name of 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene (CID 101166122) is 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene.
What is the SMILES notation for 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene?
The canonical SMILES for 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene is CCSC(C=C(F)F)SCC.
What is the InChIKey of 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene?
The InChIKey is TXKNVKXRSIEEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2S2/c1-3-10-7(11-4-2)5-6(8)9/h5,7H,3-4H2,1-2H3.
What are the key properties of 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene?
3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene has a molecular weight of 198.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(ethylsulfanyl)-1,1-difluoroprop-1-ene is sourced from PubChem (CID 101166122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).