4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one

C7H9ClO3S — CID 71383945

IUPAC4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one
SMILESCCOC1OC(=O)C(Cl)=C1SC
InChIInChI=1S/C7H9ClO3S/c1-3-10-7-5(12-2)4(8)6(9)11-7/h7H,3H2,1-2H3
InChIKeyDMJJKSHJTJGAMJ-UHFFFAOYSA-N
MW208.67 g/mol
LogP1.72
Rot. Bonds3

About 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one

4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one (PubChem CID 71383945) has the molecular formula C7H9ClO3S and a molecular weight of 208.67 g/mol. Its IUPAC name is 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one
PubChem CID71383945
Molecular FormulaC7H9ClO3S
Molecular Weight208.67 g/mol
Exact Mass208.00
IUPAC Name4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one
SMILESCCOC1OC(=O)C(Cl)=C1SC
InChIInChI=1S/C7H9ClO3S/c1-3-10-7-5(12-2)4(8)6(9)11-7/h7H,3H2,1-2H3
InChIKeyDMJJKSHJTJGAMJ-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one?
The IUPAC name of 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one (CID 71383945) is 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one.
What is the SMILES notation for 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one?
The canonical SMILES for 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one is CCOC1OC(=O)C(Cl)=C1SC.
What is the InChIKey of 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one?
The InChIKey is DMJJKSHJTJGAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3S/c1-3-10-7-5(12-2)4(8)6(9)11-7/h7H,3H2,1-2H3.
What are the key properties of 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one?
4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one has a molecular weight of 208.67 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethoxy-3-methylsulfanyl-2H-furan-5-one is sourced from PubChem (CID 71383945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).