methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate

C13H13ClO3S — CID 18319599

IUPACmethyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(Cl)cc(SC)c2OCC1
InChIInChI=1S/C13H13ClO3S/c1-16-13(15)8-3-4-17-12-9(5-8)6-10(14)7-11(12)18-2/h5-7H,3-4H2,1-2H3
InChIKeyUPXUXHZLQRZRMW-UHFFFAOYSA-N
MW284.76 g/mol
LogP3.40
Rot. Bonds2

About methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate

methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319599) has the molecular formula C13H13ClO3S and a molecular weight of 284.76 g/mol. Its IUPAC name is methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319599
Molecular FormulaC13H13ClO3S
Molecular Weight284.76 g/mol
Exact Mass284.03
IUPAC Namemethyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(Cl)cc(SC)c2OCC1
InChIInChI=1S/C13H13ClO3S/c1-16-13(15)8-3-4-17-12-9(5-8)6-10(14)7-11(12)18-2/h5-7H,3-4H2,1-2H3
InChIKeyUPXUXHZLQRZRMW-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319599) is methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate is COC(=O)C1=Cc2cc(Cl)cc(SC)c2OCC1.
What is the InChIKey of methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is UPXUXHZLQRZRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S/c1-16-13(15)8-3-4-17-12-9(5-8)6-10(14)7-11(12)18-2/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 284.76 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).