(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate

C22H20O3S — CID 163406944

IUPAC(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(Sc2ccccc2)cc(OC)c2cc(C)ccc12
InChIInChI=1S/C22H20O3S/c1-14(2)22(23)25-21-17-11-10-15(3)12-18(17)19(24-4)13-20(21)26-16-8-6-5-7-9-16/h5-13H,1H2,2-4H3
InChIKeyMTBUWEAGAXYWEI-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.79
Rot. Bonds5

About (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate

(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate (PubChem CID 163406944) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate
PubChem CID163406944
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Name(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(Sc2ccccc2)cc(OC)c2cc(C)ccc12
InChIInChI=1S/C22H20O3S/c1-14(2)22(23)25-21-17-11-10-15(3)12-18(17)19(24-4)13-20(21)26-16-8-6-5-7-9-16/h5-13H,1H2,2-4H3
InChIKeyMTBUWEAGAXYWEI-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-methyl-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163407141
[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163406849
(2-amino-4-methoxycarbonyloxy-6-methylnaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406991
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
(10-methoxycarbonyloxy-6-methyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407182
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
CID 88636575
(2,4-dimethoxy-6-methylnaphthalen-1-yl) prop-2-enoate
CID 163406495
(2-amino-5-methylphenyl) 2-methylprop-2-enoate
CID 174418945
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
(3-methoxy-7-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406680
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate (CID 163406944) is (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(Sc2ccccc2)cc(OC)c2cc(C)ccc12.
What is the InChIKey of (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is MTBUWEAGAXYWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S/c1-14(2)22(23)25-21-17-11-10-15(3)12-18(17)19(24-4)13-20(21)26-16-8-6-5-7-9-16/h5-13H,1H2,2-4H3.
What are the key properties of (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate?
(4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 364.47 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6-methyl-2-phenylsulfanylnaphthalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163406944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).