methyl 3-methylsulfinylnaphthalene-1-carboxylate

C13H12O3S — CID 22622393

IUPACmethyl 3-methylsulfinylnaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(S(C)=O)cc2ccccc12
InChIInChI=1S/C13H12O3S/c1-16-13(14)12-8-10(17(2)15)7-9-5-3-4-6-11(9)12/h3-8H,1-2H3
InChIKeyJEIICYPAKSGLOB-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.36
Rot. Bonds2

About methyl 3-methylsulfinylnaphthalene-1-carboxylate

methyl 3-methylsulfinylnaphthalene-1-carboxylate (PubChem CID 22622393) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is methyl 3-methylsulfinylnaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylsulfinylnaphthalene-1-carboxylate
PubChem CID22622393
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Namemethyl 3-methylsulfinylnaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(S(C)=O)cc2ccccc12
InChIInChI=1S/C13H12O3S/c1-16-13(14)12-8-10(17(2)15)7-9-5-3-4-6-11(9)12/h3-8H,1-2H3
InChIKeyJEIICYPAKSGLOB-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 3-(dimethylcarbamoylsulfanyl)naphthalene-1-carboxylate
CID 22622310
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
methyl 2-methoxy-5-methylsulfinylbenzoate
CID 18464431
methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate
CID 159342041
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
methyl 7-chlorophenanthrene-9-carboxylate
CID 10730795
methyl 3-quinolin-2-ylnaphthalene-1-carboxylate
CID 141463959
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
CID 172528833

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfinylnaphthalene-1-carboxylate?
The IUPAC name of methyl 3-methylsulfinylnaphthalene-1-carboxylate (CID 22622393) is methyl 3-methylsulfinylnaphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-methylsulfinylnaphthalene-1-carboxylate?
The canonical SMILES for methyl 3-methylsulfinylnaphthalene-1-carboxylate is COC(=O)c1cc(S(C)=O)cc2ccccc12.
What is the InChIKey of methyl 3-methylsulfinylnaphthalene-1-carboxylate?
The InChIKey is JEIICYPAKSGLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-16-13(14)12-8-10(17(2)15)7-9-5-3-4-6-11(9)12/h3-8H,1-2H3.
What are the key properties of methyl 3-methylsulfinylnaphthalene-1-carboxylate?
methyl 3-methylsulfinylnaphthalene-1-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfinylnaphthalene-1-carboxylate is sourced from PubChem (CID 22622393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).