methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate

C21H23ClO4S — CID 156779976

IUPACmethyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
SMILESCOC(=O)c1c(CSc2cccc(Cl)c2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C21H23ClO4S/c1-13(2)8-9-17-18(25-3)10-14(19(20(17)23)21(24)26-4)12-27-16-7-5-6-15(22)11-16/h5-8,10-11,23H,9,12H2,1-4H3
InChIKeyRGORDERWSMUCEX-UHFFFAOYSA-N
MW406.93 g/mol
LogP5.64
Rot. Bonds7

About methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate

methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate (PubChem CID 156779976) has the molecular formula C21H23ClO4S and a molecular weight of 406.93 g/mol. Its IUPAC name is methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
PubChem CID156779976
Molecular FormulaC21H23ClO4S
Molecular Weight406.93 g/mol
Exact Mass406.10
IUPAC Namemethyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
SMILESCOC(=O)c1c(CSc2cccc(Cl)c2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C21H23ClO4S/c1-13(2)8-9-17-18(25-3)10-14(19(20(17)23)21(24)26-4)12-27-16-7-5-6-15(22)11-16/h5-8,10-11,23H,9,12H2,1-4H3
InChIKeyRGORDERWSMUCEX-UHFFFAOYSA-N
XLogP5.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005
methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107573
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 141449050
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate
CID 123638815
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
CID 71626259
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
CID 171342319
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
CID 62647041

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate?
The IUPAC name of methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate (CID 156779976) is methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate.
What is the SMILES notation for methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate?
The canonical SMILES for methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate is COC(=O)c1c(CSc2cccc(Cl)c2)cc(OC)c(CC=C(C)C)c1O.
What is the InChIKey of methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate?
The InChIKey is RGORDERWSMUCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4S/c1-13(2)8-9-17-18(25-3)10-14(19(20(17)23)21(24)26-4)12-27-16-7-5-6-15(22)11-16/h5-8,10-11,23H,9,12H2,1-4H3.
What are the key properties of methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate?
methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate has a molecular weight of 406.93 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 156779976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).