4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate

C30H48O4S6 — CID 22602182

IUPAC4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCC1(CSCC2CCC(CSCC3(CCCCOC(=O)C=C)SCCS3)CC2)SCCS1
InChIInChI=1S/C30H48O4S6/c1-3-27(31)33-15-7-5-13-29(37-17-18-38-29)23-35-21-25-9-11-26(12-10-25)22-36-24-30(39-19-20-40-30)14-6-8-16-34-28(32)4-2/h3-4,25-26H,1-2,5-24H2
InChIKeyXKSKHBGQLHDCCS-UHFFFAOYSA-N
MW665.11 g/mol
LogP8.41
Rot. Bonds20

About 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate

4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate (PubChem CID 22602182) has the molecular formula C30H48O4S6 and a molecular weight of 665.11 g/mol. Its IUPAC name is 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate
PubChem CID22602182
Molecular FormulaC30H48O4S6
Molecular Weight665.11 g/mol
Exact Mass664.19
IUPAC Name4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCC1(CSCC2CCC(CSCC3(CCCCOC(=O)C=C)SCCS3)CC2)SCCS1
InChIInChI=1S/C30H48O4S6/c1-3-27(31)33-15-7-5-13-29(37-17-18-38-29)23-35-21-25-9-11-26(12-10-25)22-36-24-30(39-19-20-40-30)14-6-8-16-34-28(32)4-2/h3-4,25-26H,1-2,5-24H2
InChIKeyXKSKHBGQLHDCCS-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.11
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate with MolForge

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
6-(hydroxymethoxy)hexyl prop-2-enoate
CID 130426274
1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid
CID 70541878
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
CID 141157724
[2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049512
3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 89276186
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
19-hydroxynonadecyl prop-2-enoate
CID 20625688

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate?
The IUPAC name of 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate (CID 22602182) is 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate.
What is the SMILES notation for 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate?
The canonical SMILES for 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate is C=CC(=O)OCCCCC1(CSCC2CCC(CSCC3(CCCCOC(=O)C=C)SCCS3)CC2)SCCS1.
What is the InChIKey of 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate?
The InChIKey is XKSKHBGQLHDCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4S6/c1-3-27(31)33-15-7-5-13-29(37-17-18-38-29)23-35-21-25-9-11-26(12-10-25)22-36-24-30(39-19-20-40-30)14-6-8-16-34-28(32)4-2/h3-4,25-26H,1-2,5-24H2.
What are the key properties of 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate?
4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate has a molecular weight of 665.11 g/mol, XLogP of 8.41, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[2-(4-prop-2-enoyloxybutyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl prop-2-enoate is sourced from PubChem (CID 22602182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).