methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate

C27H42O6S3 — CID 135017555

IUPACmethyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate
SMILESCCc1c(CSCCC(=O)OC)c(CC)c(CSCCC(=O)OC)c(CC)c1CSCCC(=O)OC
InChIInChI=1S/C27H42O6S3/c1-7-19-22(16-34-13-10-25(28)31-4)20(8-2)24(18-36-15-12-27(30)33-6)21(9-3)23(19)17-35-14-11-26(29)32-5/h7-18H2,1-6H3
InChIKeyNHSYRHTWTVTSHZ-UHFFFAOYSA-N
MW558.83 g/mol
LogP5.76
Rot. Bonds18

About methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate

methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate (PubChem CID 135017555) has the molecular formula C27H42O6S3 and a molecular weight of 558.83 g/mol. Its IUPAC name is methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate
PubChem CID135017555
Molecular FormulaC27H42O6S3
Molecular Weight558.83 g/mol
Exact Mass558.21
IUPAC Namemethyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate
SMILESCCc1c(CSCCC(=O)OC)c(CC)c(CSCCC(=O)OC)c(CC)c1CSCCC(=O)OC
InChIInChI=1S/C27H42O6S3/c1-7-19-22(16-34-13-10-25(28)31-4)20(8-2)24(18-36-15-12-27(30)33-6)21(9-3)23(19)17-35-14-11-26(29)32-5/h7-18H2,1-6H3
InChIKeyNHSYRHTWTVTSHZ-UHFFFAOYSA-N
XLogP5.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.83
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate (CID 135017555) is methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate is CCc1c(CSCCC(=O)OC)c(CC)c(CSCCC(=O)OC)c(CC)c1CSCCC(=O)OC.
What is the InChIKey of methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is NHSYRHTWTVTSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O6S3/c1-7-19-22(16-34-13-10-25(28)31-4)20(8-2)24(18-36-15-12-27(30)33-6)21(9-3)23(19)17-35-14-11-26(29)32-5/h7-18H2,1-6H3.
What are the key properties of methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate?
methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 558.83 g/mol, XLogP of 5.76, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,4,6-triethyl-3,5-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 135017555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).