ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate

C14H16O4S — CID 18319611

IUPACethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(S(C)=O)c2OCC1
InChIInChI=1S/C14H16O4S/c1-3-17-14(15)11-7-8-18-13-10(9-11)5-4-6-12(13)19(2)16/h4-6,9H,3,7-8H2,1-2H3
InChIKeyKVSROLCSUJFWJY-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.15
Rot. Bonds3

About ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate

ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319611) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319611
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Nameethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(S(C)=O)c2OCC1
InChIInChI=1S/C14H16O4S/c1-3-17-14(15)11-7-8-18-13-10(9-11)5-4-6-12(13)19(2)16/h4-6,9H,3,7-8H2,1-2H3
InChIKeyKVSROLCSUJFWJY-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319611) is ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(S(C)=O)c2OCC1.
What is the InChIKey of ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is KVSROLCSUJFWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-17-14(15)11-7-8-18-13-10(9-11)5-4-6-12(13)19(2)16/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methylsulfinyl-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).