methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate

C24H24O3S2 — CID 101010779

IUPACmethyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(Sc2ccc(C)cc2)c(O)c(Sc2ccc(C)cc2)c1
InChIInChI=1S/C24H24O3S2/c1-16-4-9-19(10-5-16)28-21-14-18(8-13-23(25)27-3)15-22(24(21)26)29-20-11-6-17(2)7-12-20/h4-7,9-12,14-15,26H,8,13H2,1-3H3
InChIKeyACLAGYNEROAHKN-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.42
Rot. Bonds7

About methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate

methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate (PubChem CID 101010779) has the molecular formula C24H24O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate
PubChem CID101010779
Molecular FormulaC24H24O3S2
Molecular Weight424.59 g/mol
Exact Mass424.12
IUPAC Namemethyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(Sc2ccc(C)cc2)c(O)c(Sc2ccc(C)cc2)c1
InChIInChI=1S/C24H24O3S2/c1-16-4-9-19(10-5-16)28-21-14-18(8-13-23(25)27-3)15-22(24(21)26)29-20-11-6-17(2)7-12-20/h4-7,9-12,14-15,26H,8,13H2,1-3H3
InChIKeyACLAGYNEROAHKN-UHFFFAOYSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate
CID 160571031
methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
CID 54045829
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
4-ethyl-2-(4-methylphenyl)sulfanylphenol
CID 22763953
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate (CID 101010779) is methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate is COC(=O)CCc1cc(Sc2ccc(C)cc2)c(O)c(Sc2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate?
The InChIKey is ACLAGYNEROAHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3S2/c1-16-4-9-19(10-5-16)28-21-14-18(8-13-23(25)27-3)15-22(24(21)26)29-20-11-6-17(2)7-12-20/h4-7,9-12,14-15,26H,8,13H2,1-3H3.
What are the key properties of methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate?
methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate has a molecular weight of 424.59 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate is sourced from PubChem (CID 101010779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).