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

C21H28O4S6 — CID 141049431

IUPAC[5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=C(C)SC(CCSCSCCC2SC(C)=C(COC(=O)C=C)S2)S1
InChIInChI=1S/C21H28O4S6/c1-5-18(22)24-11-16-14(3)28-20(30-16)7-9-26-13-27-10-8-21-29-15(4)17(31-21)12-25-19(23)6-2/h5-6,20-21H,1-2,7-13H2,3-4H3
InChIKeyGTDNXNQEGMKYQP-UHFFFAOYSA-N
MW536.85 g/mol
LogP6.72
Rot. Bonds14

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

[5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (PubChem CID 141049431) has the molecular formula C21H28O4S6 and a molecular weight of 536.85 g/mol. Its IUPAC name is [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
PubChem CID141049431
Molecular FormulaC21H28O4S6
Molecular Weight536.85 g/mol
Exact Mass536.03
IUPAC Name[5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=C(C)SC(CCSCSCCC2SC(C)=C(COC(=O)C=C)S2)S1
InChIInChI=1S/C21H28O4S6/c1-5-18(22)24-11-16-14(3)28-20(30-16)7-9-26-13-27-10-8-21-29-15(4)17(31-21)12-25-19(23)6-2/h5-6,20-21H,1-2,7-13H2,3-4H3
InChIKeyGTDNXNQEGMKYQP-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetrathiafulvalene-6-carboxylate
CID 139076442
bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate
CID 168679915
2,3-Bis(ethoxycarbonyl)tetrathiafulvalene
CID 589890
1-[1-[2-[1-(1-Prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl prop-2-enoate
CID 17817414
[2-[2-[[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22601942
[2-[3-[[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602046
[2-[6-[[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602060
1-[[5-(1-Prop-2-enoyloxyethylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethyl prop-2-enoate
CID 22602065
[2-[2-[[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602077
2-[2-[4-(2-Prop-2-enoyloxyethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl prop-2-enoate
CID 22602094
[2-[2-[[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602150
1-[2-[[4-(1-Prop-2-enoyloxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl prop-2-enoate
CID 22602153

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The IUPAC name of [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (CID 141049431) is [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The canonical SMILES for [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1=C(C)SC(CCSCSCCC2SC(C)=C(COC(=O)C=C)S2)S1.
What is the InChIKey of [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The InChIKey is GTDNXNQEGMKYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S6/c1-5-18(22)24-11-16-14(3)28-20(30-16)7-9-26-13-27-10-8-21-29-15(4)17(31-21)12-25-19(23)6-2/h5-6,20-21H,1-2,7-13H2,3-4H3.
What are the key properties of [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
[5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate has a molecular weight of 536.85 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 141049431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).