S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate

C16H26O3S4 — CID 23563954

IUPACS-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate
SMILESC=C(C)C(=O)SCCSCC(C)C(=O)SCCSC(=O)C(C)C
InChIInChI=1S/C16H26O3S4/c1-11(2)14(17)21-7-6-20-10-13(5)16(19)23-9-8-22-15(18)12(3)4/h12-13H,1,6-10H2,2-5H3
InChIKeyOFIQQMPQMJMTPS-UHFFFAOYSA-N
MW394.65 g/mol
LogP4.37
Rot. Bonds11

About S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate

S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate (PubChem CID 23563954) has the molecular formula C16H26O3S4 and a molecular weight of 394.65 g/mol. Its IUPAC name is S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate
PubChem CID23563954
Molecular FormulaC16H26O3S4
Molecular Weight394.65 g/mol
Exact Mass394.08
IUPAC NameS-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate
SMILESC=C(C)C(=O)SCCSCC(C)C(=O)SCCSC(=O)C(C)C
InChIInChI=1S/C16H26O3S4/c1-11(2)14(17)21-7-6-20-10-13(5)16(19)23-9-8-22-15(18)12(3)4/h12-13H,1,6-10H2,2-5H3
InChIKeyOFIQQMPQMJMTPS-UHFFFAOYSA-N
XLogP4.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate with MolForge

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

Launch Full Analysis

Related Compounds

S-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethoxy]ethyl] 2-methylpropanethioate
CID 122646510
S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 18991460
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627
O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 142333138
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
CID 90306673
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid
CID 175327355
sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate
CID 118002499
S-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2-methylprop-2-enethioate
CID 59511005
2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid
CID 58987181
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate?
The IUPAC name of S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate (CID 23563954) is S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate is C=C(C)C(=O)SCCSCC(C)C(=O)SCCSC(=O)C(C)C.
What is the InChIKey of S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate?
The InChIKey is OFIQQMPQMJMTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S4/c1-11(2)14(17)21-7-6-20-10-13(5)16(19)23-9-8-22-15(18)12(3)4/h12-13H,1,6-10H2,2-5H3.
What are the key properties of S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate?
S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate has a molecular weight of 394.65 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate is sourced from PubChem (CID 23563954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).