S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate

C30H48O2S8 — CID 87796452

IUPACS-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCC1(C(SC)C2CCC(C(SC)C3(CCCCSC(=O)C=C)SCCS3)CC2)SCCS1
InChIInChI=1S/C30H48O2S8/c1-5-25(31)35-17-9-7-15-29(37-19-20-38-29)27(33-3)23-11-13-24(14-12-23)28(34-4)30(39-21-22-40-30)16-8-10-18-36-26(32)6-2/h5-6,23-24,27-28H,1-2,7-22H2,3-4H3
InChIKeyWEGZIDDFCLJONY-UHFFFAOYSA-N
MW697.25 g/mol
LogP9.84
Rot. Bonds18

About S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate

S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate (PubChem CID 87796452) has the molecular formula C30H48O2S8 and a molecular weight of 697.25 g/mol. Its IUPAC name is S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate
PubChem CID87796452
Molecular FormulaC30H48O2S8
Molecular Weight697.25 g/mol
Exact Mass696.14
IUPAC NameS-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCC1(C(SC)C2CCC(C(SC)C3(CCCCSC(=O)C=C)SCCS3)CC2)SCCS1
InChIInChI=1S/C30H48O2S8/c1-5-25(31)35-17-9-7-15-29(37-19-20-38-29)27(33-3)23-11-13-24(14-12-23)28(34-4)30(39-21-22-40-30)16-8-10-18-36-26(32)6-2/h5-6,23-24,27-28H,1-2,7-22H2,3-4H3
InChIKeyWEGZIDDFCLJONY-UHFFFAOYSA-N
XLogP9.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.25
LogP ≤ 59.84
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-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate?
The IUPAC name of S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate (CID 87796452) is S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate.
What is the SMILES notation for S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate?
The canonical SMILES for S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate is C=CC(=O)SCCCCC1(C(SC)C2CCC(C(SC)C3(CCCCSC(=O)C=C)SCCS3)CC2)SCCS1.
What is the InChIKey of S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate?
The InChIKey is WEGZIDDFCLJONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2S8/c1-5-25(31)35-17-9-7-15-29(37-19-20-38-29)27(33-3)23-11-13-24(14-12-23)28(34-4)30(39-21-22-40-30)16-8-10-18-36-26(32)6-2/h5-6,23-24,27-28H,1-2,7-22H2,3-4H3.
What are the key properties of S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate?
S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate has a molecular weight of 697.25 g/mol, XLogP of 9.84, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[methylsulfanyl-[4-[methylsulfanyl-[2-(4-prop-2-enoylsulfanylbutyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-2-yl]butyl] prop-2-enethioate is sourced from PubChem (CID 87796452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).