methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate

C20H20O2S — CID 22571588

IUPACmethyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(Sc1ccccc1)=CCC2(C)C
InChIInChI=1S/C20H20O2S/c1-20(2)12-11-18(23-15-7-5-4-6-8-15)16-13-14(19(21)22-3)9-10-17(16)20/h4-11,13H,12H2,1-3H3
InChIKeyRVUDGJRVUGZJGZ-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.29
Rot. Bonds3

About methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate

methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate (PubChem CID 22571588) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate
PubChem CID22571588
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Namemethyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(Sc1ccccc1)=CCC2(C)C
InChIInChI=1S/C20H20O2S/c1-20(2)12-11-18(23-15-7-5-4-6-8-15)16-13-14(19(21)22-3)9-10-17(16)20/h4-11,13H,12H2,1-3H3
InChIKeyRVUDGJRVUGZJGZ-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide
CID 21307497
ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate
CID 67625710
(E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile
CID 67625811
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 18353472
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 4-[2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
CID 54384200
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
2-(6-methoxycarbonylnaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetic acid
CID 10812545

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate (CID 22571588) is methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)C(Sc1ccccc1)=CCC2(C)C.
What is the InChIKey of methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate?
The InChIKey is RVUDGJRVUGZJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-20(2)12-11-18(23-15-7-5-4-6-8-15)16-13-14(19(21)22-3)9-10-17(16)20/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate?
methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 22571588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).