S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate

C24H32O2S8 — CID 141049544

IUPACS-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=C(C)SC(CSC2CCC(SCC3SC(C)=C(CSC(=O)C=C)S3)CC2)S1
InChIInChI=1S/C24H32O2S8/c1-5-21(25)29-11-19-15(3)31-23(33-19)13-27-17-7-9-18(10-8-17)28-14-24-32-16(4)20(34-24)12-30-22(26)6-2/h5-6,17-18,23-24H,1-2,7-14H2,3-4H3
InChIKeyBQYZMKMNKIIWFJ-UHFFFAOYSA-N
MW609.05 g/mol
LogP8.73
Rot. Bonds12

About S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate

S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (PubChem CID 141049544) has the molecular formula C24H32O2S8 and a molecular weight of 609.05 g/mol. Its IUPAC name is S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
PubChem CID141049544
Molecular FormulaC24H32O2S8
Molecular Weight609.05 g/mol
Exact Mass608.02
IUPAC NameS-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=C(C)SC(CSC2CCC(SCC3SC(C)=C(CSC(=O)C=C)S3)CC2)S1
InChIInChI=1S/C24H32O2S8/c1-5-21(25)29-11-19-15(3)31-23(33-19)13-27-17-7-9-18(10-8-17)28-14-24-32-16(4)20(34-24)12-30-22(26)6-2/h5-6,17-18,23-24H,1-2,7-14H2,3-4H3
InChIKeyBQYZMKMNKIIWFJ-UHFFFAOYSA-N
XLogP8.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate with MolForge

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Launch Full Analysis

Related Compounds

S-[[2-[[4-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22601930
S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22601941
S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate
CID 22602040
S-[[2-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602047
S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602108
S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049357
S-[[5-methyl-2-[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049380
S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049390
S-[[5-methyl-2-[8-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049397
S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049417
S-[[5-methyl-2-[2-[2-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049422
S-[[5-methyl-2-[2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049438

Frequently Asked Questions

What is the IUPAC name of S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (CID 141049544) is S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1=C(C)SC(CSC2CCC(SCC3SC(C)=C(CSC(=O)C=C)S3)CC2)S1.
What is the InChIKey of S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The InChIKey is BQYZMKMNKIIWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2S8/c1-5-21(25)29-11-19-15(3)31-23(33-19)13-27-17-7-9-18(10-8-17)28-14-24-32-16(4)20(34-24)12-30-22(26)6-2/h5-6,17-18,23-24H,1-2,7-14H2,3-4H3.
What are the key properties of S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate has a molecular weight of 609.05 g/mol, XLogP of 8.73, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 141049544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).