methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate

C19H16O2S — CID 126179692

IUPACmethyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2cccc3ccccc23)cc1
InChIInChI=1S/C19H16O2S/c1-21-19(20)16-11-9-14(10-12-16)13-22-18-8-4-6-15-5-2-3-7-17(15)18/h2-12H,13H2,1H3
InChIKeyMOTRLZQTHATCPB-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.92
Rot. Bonds4

About methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate

methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate (PubChem CID 126179692) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
PubChem CID126179692
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Namemethyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2cccc3ccccc23)cc1
InChIInChI=1S/C19H16O2S/c1-21-19(20)16-11-9-14(10-12-16)13-22-18-8-4-6-15-5-2-3-7-17(15)18/h2-12H,13H2,1H3
InChIKeyMOTRLZQTHATCPB-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
CID 4543518
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
CID 95045239
methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 5292677
methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
CID 11779113
methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
CID 6408885
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400

Frequently Asked Questions

What is the IUPAC name of methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate (CID 126179692) is methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSc2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate?
The InChIKey is MOTRLZQTHATCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S/c1-21-19(20)16-11-9-14(10-12-16)13-22-18-8-4-6-15-5-2-3-7-17(15)18/h2-12H,13H2,1H3.
What are the key properties of methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate?
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate has a molecular weight of 308.40 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 126179692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).