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

C26H38O2S8 — CID 141049397

IUPACS-[[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
SMILESC=CC(=O)SCC1=C(C)SC(CSCCCCCCCCSCC2SC(C)=C(CSC(=O)C=C)S2)S1
InChIInChI=1S/C26H38O2S8/c1-5-23(27)31-15-21-19(3)33-25(35-21)17-29-13-11-9-7-8-10-12-14-30-18-26-34-20(4)22(36-26)16-32-24(28)6-2/h5-6,25-26H,1-2,7-18H2,3-4H3
InChIKeyMYEZRCHJQHUGOX-UHFFFAOYSA-N
MW639.12 g/mol
LogP9.76
Rot. Bonds19

About 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

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 (PubChem CID 141049397) has the molecular formula C26H38O2S8 and a molecular weight of 639.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[[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
PubChem CID141049397
Molecular FormulaC26H38O2S8
Molecular Weight639.12 g/mol
Exact Mass638.06
IUPAC NameS-[[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
SMILESC=CC(=O)SCC1=C(C)SC(CSCCCCCCCCSCC2SC(C)=C(CSC(=O)C=C)S2)S1
InChIInChI=1S/C26H38O2S8/c1-5-23(27)31-15-21-19(3)33-25(35-21)17-29-13-11-9-7-8-10-12-14-30-18-26-34-20(4)22(36-26)16-32-24(28)6-2/h5-6,25-26H,1-2,7-18H2,3-4H3
InChIKeyMYEZRCHJQHUGOX-UHFFFAOYSA-N
XLogP9.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.12
LogP ≤ 59.76
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602108
S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602219
S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602258
S-[[2-[1-[2-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602307
S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22929016
S-[3-[2-[2-[[4-(3-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate
CID 87796147
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-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049358
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-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)SCC1=C(C)SC(CSCCCCCCCCSCC2SC(C)=C(CSC(=O)C=C)S2)S1.
What is the InChIKey of 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?
The InChIKey is MYEZRCHJQHUGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S8/c1-5-23(27)31-15-21-19(3)33-25(35-21)17-29-13-11-9-7-8-10-12-14-30-18-26-34-20(4)22(36-26)16-32-24(28)6-2/h5-6,25-26H,1-2,7-18H2,3-4H3.
What are the key properties of 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?
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 has a molecular weight of 639.12 g/mol, XLogP of 9.76, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141049397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).