propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate

C14H16O4S — CID 91560443

IUPACpropan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCC(C)OC(=O)Cc1oc2ccccc2c1S(C)=O
InChIInChI=1S/C14H16O4S/c1-9(2)17-13(15)8-12-14(19(3)16)10-6-4-5-7-11(10)18-12/h4-7,9H,8H2,1-3H3
InChIKeyORYHNBRYHXPCIZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.66
Rot. Bonds4

About propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate

propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate (PubChem CID 91560443) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate
PubChem CID91560443
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Namepropan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCC(C)OC(=O)Cc1oc2ccccc2c1S(C)=O
InChIInChI=1S/C14H16O4S/c1-9(2)17-13(15)8-12-14(19(3)16)10-6-4-5-7-11(10)18-12/h4-7,9H,8H2,1-3H3
InChIKeyORYHNBRYHXPCIZ-UHFFFAOYSA-N
XLogP2.66
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate (CID 91560443) is propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate is CC(C)OC(=O)Cc1oc2ccccc2c1S(C)=O.
What is the InChIKey of propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The InChIKey is ORYHNBRYHXPCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-9(2)17-13(15)8-12-14(19(3)16)10-6-4-5-7-11(10)18-12/h4-7,9H,8H2,1-3H3.
What are the key properties of propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate?
propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate has a molecular weight of 280.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 91560443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).