[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate

C31H46O3S2 — CID 118042629

IUPAC[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)Oc1c(C)cc(Sc2cc(C)c(O)c(C)c2)cc1C
InChIInChI=1S/C31H46O3S2/c1-6-7-8-9-10-11-12-13-14-15-17-35-18-16-29(32)34-31-25(4)21-28(22-26(31)5)36-27-19-23(2)30(33)24(3)20-27/h19-22,33H,6-18H2,1-5H3
InChIKeyAQKHXUGKNBIJNA-UHFFFAOYSA-N
MW530.84 g/mol
LogP9.73
Rot. Bonds17

About [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate

[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate (PubChem CID 118042629) has the molecular formula C31H46O3S2 and a molecular weight of 530.84 g/mol. Its IUPAC name is [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate
PubChem CID118042629
Molecular FormulaC31H46O3S2
Molecular Weight530.84 g/mol
Exact Mass530.29
IUPAC Name[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)Oc1c(C)cc(Sc2cc(C)c(O)c(C)c2)cc1C
InChIInChI=1S/C31H46O3S2/c1-6-7-8-9-10-11-12-13-14-15-17-35-18-16-29(32)34-31-25(4)21-28(22-26(31)5)36-27-19-23(2)30(33)24(3)20-27/h19-22,33H,6-18H2,1-5H3
InChIKeyAQKHXUGKNBIJNA-UHFFFAOYSA-N
XLogP9.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate
CID 129059063
[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate
CID 118042625
methyl 3-octadecylsulfanylpropanoate
CID 13036424
(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate
CID 174701215
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
butyl 3-decylsulfanylpropanoate
CID 170856947
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
(4-butanoyloxy-3,5-dimethylphenyl) butanoate
CID 54238808
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371
(2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate
CID 54466763

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate?
The IUPAC name of [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate (CID 118042629) is [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate.
What is the SMILES notation for [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate?
The canonical SMILES for [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)Oc1c(C)cc(Sc2cc(C)c(O)c(C)c2)cc1C.
What is the InChIKey of [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate?
The InChIKey is AQKHXUGKNBIJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3S2/c1-6-7-8-9-10-11-12-13-14-15-17-35-18-16-29(32)34-31-25(4)21-28(22-26(31)5)36-27-19-23(2)30(33)24(3)20-27/h19-22,33H,6-18H2,1-5H3.
What are the key properties of [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate?
[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate has a molecular weight of 530.84 g/mol, XLogP of 9.73, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 118042629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).