(2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate

C11H12F2O2S2 — CID 86899285

IUPAC(2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate
SMILESCC1CC1COC(=O)c1sccc1SC(F)F
InChIInChI=1S/C11H12F2O2S2/c1-6-4-7(6)5-15-10(14)9-8(2-3-16-9)17-11(12)13/h2-3,6-7,11H,4-5H2,1H3
InChIKeyLLFDCVOWBQPKAE-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.88
Rot. Bonds5

About (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate

(2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate (PubChem CID 86899285) has the molecular formula C11H12F2O2S2 and a molecular weight of 278.34 g/mol. Its IUPAC name is (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate
PubChem CID86899285
Molecular FormulaC11H12F2O2S2
Molecular Weight278.34 g/mol
Exact Mass278.02
IUPAC Name(2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate
SMILESCC1CC1COC(=O)c1sccc1SC(F)F
InChIInChI=1S/C11H12F2O2S2/c1-6-4-7(6)5-15-10(14)9-8(2-3-16-9)17-11(12)13/h2-3,6-7,11H,4-5H2,1H3
InChIKeyLLFDCVOWBQPKAE-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate?
The IUPAC name of (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate (CID 86899285) is (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate.
What is the SMILES notation for (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate?
The canonical SMILES for (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate is CC1CC1COC(=O)c1sccc1SC(F)F.
What is the InChIKey of (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate?
The InChIKey is LLFDCVOWBQPKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S2/c1-6-4-7(6)5-15-10(14)9-8(2-3-16-9)17-11(12)13/h2-3,6-7,11H,4-5H2,1H3.
What are the key properties of (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate?
(2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate has a molecular weight of 278.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclopropyl)methyl 3-(difluoromethylsulfanyl)thiophene-2-carboxylate is sourced from PubChem (CID 86899285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).