[5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate

C18H22O4S4 — CID 141049391

IUPAC[5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=C(C)SC(CCC2SC(C)=C(COC(=O)C=C)S2)S1
InChIInChI=1S/C18H22O4S4/c1-5-15(19)21-9-13-11(3)23-17(25-13)7-8-18-24-12(4)14(26-18)10-22-16(20)6-2/h5-6,17-18H,1-2,7-10H2,3-4H3
InChIKeyUOXZFOQJOIOJAS-UHFFFAOYSA-N
MW430.64 g/mol
LogP5.30
Rot. Bonds9

About [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate

[5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (PubChem CID 141049391) has the molecular formula C18H22O4S4 and a molecular weight of 430.64 g/mol. Its IUPAC name is [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
PubChem CID141049391
Molecular FormulaC18H22O4S4
Molecular Weight430.64 g/mol
Exact Mass430.04
IUPAC Name[5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=C(C)SC(CCC2SC(C)=C(COC(=O)C=C)S2)S1
InChIInChI=1S/C18H22O4S4/c1-5-15(19)21-9-13-11(3)23-17(25-13)7-8-18-24-12(4)14(26-18)10-22-16(20)6-2/h5-6,17-18H,1-2,7-10H2,3-4H3
InChIKeyUOXZFOQJOIOJAS-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The IUPAC name of [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (CID 141049391) is [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The canonical SMILES for [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1=C(C)SC(CCC2SC(C)=C(COC(=O)C=C)S2)S1.
What is the InChIKey of [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The InChIKey is UOXZFOQJOIOJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S4/c1-5-15(19)21-9-13-11(3)23-17(25-13)7-8-18-24-12(4)14(26-18)10-22-16(20)6-2/h5-6,17-18H,1-2,7-10H2,3-4H3.
What are the key properties of [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
[5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate has a molecular weight of 430.64 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 141049391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).