butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate

C24H39N3O6S3 — CID 110189218

IUPACbutyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCCCOC(=O)CCSc1nc(SCCC(=O)OCCCC)nc(SCCC(=O)OCCCC)n1
InChIInChI=1S/C24H39N3O6S3/c1-4-7-13-31-19(28)10-16-34-22-25-23(35-17-11-20(29)32-14-8-5-2)27-24(26-22)36-18-12-21(30)33-15-9-6-3/h4-18H2,1-3H3
InChIKeyLTNUALYAMGRUTR-UHFFFAOYSA-N
MW561.79 g/mol
LogP5.35
Rot. Bonds21

About butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate

butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate (PubChem CID 110189218) has the molecular formula C24H39N3O6S3 and a molecular weight of 561.79 g/mol. Its IUPAC name is butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate
PubChem CID110189218
Molecular FormulaC24H39N3O6S3
Molecular Weight561.79 g/mol
Exact Mass561.20
IUPAC Namebutyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCCCOC(=O)CCSc1nc(SCCC(=O)OCCCC)nc(SCCC(=O)OCCCC)n1
InChIInChI=1S/C24H39N3O6S3/c1-4-7-13-31-19(28)10-16-34-22-25-23(35-17-11-20(29)32-14-8-5-2)27-24(26-22)36-18-12-21(30)33-15-9-6-3/h4-18H2,1-3H3
InChIKeyLTNUALYAMGRUTR-UHFFFAOYSA-N
XLogP5.35
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

butyl 3-hydroxysulfanylpropanoate
CID 170200177
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 118921677
butyl 3-decylsulfanylpropanoate
CID 170856947
dibutyl heptadecanedioate
CID 87117348
CID 173301944
CID 173301944
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
butyl hexanoate;λ2-stannane
CID 174326470
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The IUPAC name of butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate (CID 110189218) is butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The canonical SMILES for butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate is CCCCOC(=O)CCSc1nc(SCCC(=O)OCCCC)nc(SCCC(=O)OCCCC)n1.
What is the InChIKey of butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The InChIKey is LTNUALYAMGRUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O6S3/c1-4-7-13-31-19(28)10-16-34-22-25-23(35-17-11-20(29)32-14-8-5-2)27-24(26-22)36-18-12-21(30)33-15-9-6-3/h4-18H2,1-3H3.
What are the key properties of butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate?
butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate has a molecular weight of 561.79 g/mol, XLogP of 5.35, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 110189218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).