methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate

C14H16O3S — CID 18319586

IUPACmethyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cccc(CSC)c2OCC1
InChIInChI=1S/C14H16O3S/c1-16-14(15)11-6-7-17-13-10(8-11)4-3-5-12(13)9-18-2/h3-5,8H,6-7,9H2,1-2H3
InChIKeyJMHFIWWIEXHQLZ-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.89
Rot. Bonds3

About methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate

methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319586) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319586
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Namemethyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cccc(CSC)c2OCC1
InChIInChI=1S/C14H16O3S/c1-16-14(15)11-6-7-17-13-10(8-11)4-3-5-12(13)9-18-2/h3-5,8H,6-7,9H2,1-2H3
InChIKeyJMHFIWWIEXHQLZ-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319586) is methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate is COC(=O)C1=Cc2cccc(CSC)c2OCC1.
What is the InChIKey of methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is JMHFIWWIEXHQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-16-14(15)11-6-7-17-13-10(8-11)4-3-5-12(13)9-18-2/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate?
methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).