methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate

C10H10F2O3S — CID 150876746

IUPACmethyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(OCC(F)F)c1
InChIInChI=1S/C10H10F2O3S/c1-14-10(13)6-2-3-8(16)7(4-6)15-5-9(11)12/h2-4,9,16H,5H2,1H3
InChIKeyKVDQYHYNKJXXKQ-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.41
Rot. Bonds4

About methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate

methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate (PubChem CID 150876746) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate
PubChem CID150876746
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Namemethyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(OCC(F)F)c1
InChIInChI=1S/C10H10F2O3S/c1-14-10(13)6-2-3-8(16)7(4-6)15-5-9(11)12/h2-4,9,16H,5H2,1H3
InChIKeyKVDQYHYNKJXXKQ-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
CID 166001159
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate
CID 155486835
methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
CID 171369237
3-(2,2-difluoroethoxy)-4-iodo-N-(2-methoxyethyl)benzamide
CID 146034948

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate?
The IUPAC name of methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate (CID 150876746) is methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate.
What is the SMILES notation for methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate?
The canonical SMILES for methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate is COC(=O)c1ccc(S)c(OCC(F)F)c1.
What is the InChIKey of methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate?
The InChIKey is KVDQYHYNKJXXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3S/c1-14-10(13)6-2-3-8(16)7(4-6)15-5-9(11)12/h2-4,9,16H,5H2,1H3.
What are the key properties of methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate?
methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate has a molecular weight of 248.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate is sourced from PubChem (CID 150876746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).