[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate

C26H34O4S6 — CID 87796163

IUPAC[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CSC(CCSCc2ccc(CSCCC3SCC(COC(=O)C=C)S3)cc2)S1
InChIInChI=1S/C26H34O4S6/c1-3-23(27)29-13-21-17-33-25(35-21)9-11-31-15-19-5-7-20(8-6-19)16-32-12-10-26-34-18-22(36-26)14-30-24(28)4-2/h3-8,21-22,25-26H,1-2,9-18H2
InChIKeyQGXDTWFXCQCYLY-UHFFFAOYSA-N
MW602.96 g/mol
LogP6.74
Rot. Bonds16

About [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate

[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate (PubChem CID 87796163) has the molecular formula C26H34O4S6 and a molecular weight of 602.96 g/mol. Its IUPAC name is [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
PubChem CID87796163
Molecular FormulaC26H34O4S6
Molecular Weight602.96 g/mol
Exact Mass602.08
IUPAC Name[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CSC(CCSCc2ccc(CSCCC3SCC(COC(=O)C=C)S3)cc2)S1
InChIInChI=1S/C26H34O4S6/c1-3-23(27)29-13-21-17-33-25(35-21)9-11-31-15-19-5-7-20(8-6-19)16-32-12-10-26-34-18-22(36-26)14-30-24(28)4-2/h3-8,21-22,25-26H,1-2,9-18H2
InChIKeyQGXDTWFXCQCYLY-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.96
LogP ≤ 56.74
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 [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The IUPAC name of [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate (CID 87796163) is [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The canonical SMILES for [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1CSC(CCSCc2ccc(CSCCC3SCC(COC(=O)C=C)S3)cc2)S1.
What is the InChIKey of [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The InChIKey is QGXDTWFXCQCYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4S6/c1-3-23(27)29-13-21-17-33-25(35-21)9-11-31-15-19-5-7-20(8-6-19)16-32-12-10-26-34-18-22(36-26)14-30-24(28)4-2/h3-8,21-22,25-26H,1-2,9-18H2.
What are the key properties of [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate has a molecular weight of 602.96 g/mol, XLogP of 6.74, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 87796163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).