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

C32H52O4S6 — CID 22602168

IUPAC4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1(CSCC2CCC(CSCC3(CCCCOC(=O)C(=C)C)SCCS3)CC2)SCCS1
InChIInChI=1S/C32H52O4S6/c1-25(2)29(33)35-15-7-5-13-31(39-17-18-40-31)23-37-21-27-9-11-28(12-10-27)22-38-24-32(41-19-20-42-32)14-6-8-16-36-30(34)26(3)4/h27-28H,1,3,5-24H2,2,4H3
InChIKeyTVGSNPAWJJEURP-UHFFFAOYSA-N
MW693.17 g/mol
LogP9.19
Rot. Bonds20

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

4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate (PubChem CID 22602168) has the molecular formula C32H52O4S6 and a molecular weight of 693.17 g/mol. Its IUPAC name is 4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate
PubChem CID22602168
Molecular FormulaC32H52O4S6
Molecular Weight693.17 g/mol
Exact Mass692.22
IUPAC Name4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1(CSCC2CCC(CSCC3(CCCCOC(=O)C(=C)C)SCCS3)CC2)SCCS1
InChIInChI=1S/C32H52O4S6/c1-25(2)29(33)35-15-7-5-13-31(39-17-18-40-31)23-37-21-27-9-11-28(12-10-27)22-38-24-32(41-19-20-42-32)14-6-8-16-36-30(34)26(3)4/h27-28H,1,3,5-24H2,2,4H3
InChIKeyTVGSNPAWJJEURP-UHFFFAOYSA-N
XLogP9.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.17
LogP ≤ 59.19
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-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate with MolForge

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Related Compounds

4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
4-(4-methoxycyclohexyl)butyl 2-methylprop-2-enoate
CID 139896779
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
CID 87233020
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
10-trimethoxysilyldecyl 2-methylprop-2-enoate
CID 14325398
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate
CID 22708493

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate (CID 22602168) is 4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC1(CSCC2CCC(CSCC3(CCCCOC(=O)C(=C)C)SCCS3)CC2)SCCS1.
What is the InChIKey of 4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate?
The InChIKey is TVGSNPAWJJEURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O4S6/c1-25(2)29(33)35-15-7-5-13-31(39-17-18-40-31)23-37-21-27-9-11-28(12-10-27)22-38-24-32(41-19-20-42-32)14-6-8-16-36-30(34)26(3)4/h27-28H,1,3,5-24H2,2,4H3.
What are the key properties of 4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate?
4-[2-[[4-[[2-[4-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate has a molecular weight of 693.17 g/mol, XLogP of 9.19, 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-(2-methylprop-2-enoyloxy)butyl]-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-2-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 22602168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).