ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate

C9H16F2O4S — CID 10658850

IUPACethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate
SMILESCCOC(=O)C(SC(F)F)C(C)(OC)OC
InChIInChI=1S/C9H16F2O4S/c1-5-15-7(12)6(16-8(10)11)9(2,13-3)14-4/h6,8H,5H2,1-4H3
InChIKeyQPFCPYXKEDSNET-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.88
Rot. Bonds7

About ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate

ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate (PubChem CID 10658850) has the molecular formula C9H16F2O4S and a molecular weight of 258.29 g/mol. Its IUPAC name is ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate.

Molecular Properties

Compound Nameethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate
PubChem CID10658850
Molecular FormulaC9H16F2O4S
Molecular Weight258.29 g/mol
Exact Mass258.07
IUPAC Nameethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate
SMILESCCOC(=O)C(SC(F)F)C(C)(OC)OC
InChIInChI=1S/C9H16F2O4S/c1-5-15-7(12)6(16-8(10)11)9(2,13-3)14-4/h6,8H,5H2,1-4H3
InChIKeyQPFCPYXKEDSNET-UHFFFAOYSA-N
XLogP1.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate?
The IUPAC name of ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate (CID 10658850) is ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate.
What is the SMILES notation for ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate?
The canonical SMILES for ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate is CCOC(=O)C(SC(F)F)C(C)(OC)OC.
What is the InChIKey of ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate?
The InChIKey is QPFCPYXKEDSNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O4S/c1-5-15-7(12)6(16-8(10)11)9(2,13-3)14-4/h6,8H,5H2,1-4H3.
What are the key properties of ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate?
ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate has a molecular weight of 258.29 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethylsulfanyl)-3,3-dimethoxybutanoate is sourced from PubChem (CID 10658850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).