methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate

C12H14O3S — CID 178012838

IUPACmethyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)SCCCO2
InChIInChI=1S/C12H14O3S/c1-8-6-9(12(13)14-2)7-10-11(8)15-4-3-5-16-10/h6-7H,3-5H2,1-2H3
InChIKeyHNJLPIHSUCEVKL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.66
Rot. Bonds1

About methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate

methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate (PubChem CID 178012838) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate
PubChem CID178012838
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)SCCCO2
InChIInChI=1S/C12H14O3S/c1-8-6-9(12(13)14-2)7-10-11(8)15-4-3-5-16-10/h6-7H,3-5H2,1-2H3
InChIKeyHNJLPIHSUCEVKL-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate
CID 177336602
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
dimethyl 5-hydroxy-3,4-dihydro-2H-chromene-7,8-dicarboxylate
CID 10539657
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate
CID 19853900
methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089465
methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 170045127
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 45043237

Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate?
The IUPAC name of methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate (CID 178012838) is methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate.
What is the SMILES notation for methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate?
The canonical SMILES for methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate is COC(=O)c1cc(C)c2c(c1)SCCCO2.
What is the InChIKey of methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate?
The InChIKey is HNJLPIHSUCEVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-6-9(12(13)14-2)7-10-11(8)15-4-3-5-16-10/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate?
methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate has a molecular weight of 238.31 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylate is sourced from PubChem (CID 178012838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).