methyl 1-benzothiepine-2-carboxylate

C12H10O2S — CID 150598107

IUPACmethyl 1-benzothiepine-2-carboxylate
SMILESCOC(=O)C1=CC=Cc2ccccc2S1
InChIInChI=1S/C12H10O2S/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)15-11/h2-8H,1H3
InChIKeyIRHGEYRHJJHJKC-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.86
Rot. Bonds1

About methyl 1-benzothiepine-2-carboxylate

methyl 1-benzothiepine-2-carboxylate (PubChem CID 150598107) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is methyl 1-benzothiepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzothiepine-2-carboxylate
PubChem CID150598107
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Namemethyl 1-benzothiepine-2-carboxylate
SMILESCOC(=O)C1=CC=Cc2ccccc2S1
InChIInChI=1S/C12H10O2S/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)15-11/h2-8H,1H3
InChIKeyIRHGEYRHJJHJKC-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzothiepine-2-carboxylate?
The IUPAC name of methyl 1-benzothiepine-2-carboxylate (CID 150598107) is methyl 1-benzothiepine-2-carboxylate.
What is the SMILES notation for methyl 1-benzothiepine-2-carboxylate?
The canonical SMILES for methyl 1-benzothiepine-2-carboxylate is COC(=O)C1=CC=Cc2ccccc2S1.
What is the InChIKey of methyl 1-benzothiepine-2-carboxylate?
The InChIKey is IRHGEYRHJJHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)15-11/h2-8H,1H3.
What are the key properties of methyl 1-benzothiepine-2-carboxylate?
methyl 1-benzothiepine-2-carboxylate has a molecular weight of 218.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzothiepine-2-carboxylate is sourced from PubChem (CID 150598107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).