O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate

C22H36O2S5 — CID 88818829

IUPACO-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
SMILESCCCCOC(=S)SC1CC/C=C/CCC(SC(=S)OCCCC)C2CCC1S2
InChIInChI=1S/C22H36O2S5/c1-3-5-15-23-21(25)28-17-11-9-7-8-10-12-18(20-14-13-19(17)27-20)29-22(26)24-16-6-4-2/h7-8,17-20H,3-6,9-16H2,1-2H3/b8-7+
InChIKeyUHTPANGELWHLKJ-BQYQJAHWSA-N
MW492.86 g/mol
LogP7.79
Rot. Bonds8

About O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate

O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate (PubChem CID 88818829) has the molecular formula C22H36O2S5 and a molecular weight of 492.86 g/mol. Its IUPAC name is O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
PubChem CID88818829
Molecular FormulaC22H36O2S5
Molecular Weight492.86 g/mol
Exact Mass492.13
IUPAC NameO-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
SMILESCCCCOC(=S)SC1CC/C=C/CCC(SC(=S)OCCCC)C2CCC1S2
InChIInChI=1S/C22H36O2S5/c1-3-5-15-23-21(25)28-17-11-9-7-8-10-12-18(20-14-13-19(17)27-20)29-22(26)24-16-6-4-2/h7-8,17-20H,3-6,9-16H2,1-2H3/b8-7+
InChIKeyUHTPANGELWHLKJ-BQYQJAHWSA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate 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 O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate?
The IUPAC name of O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate (CID 88818829) is O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate is CCCCOC(=S)SC1CC/C=C/CCC(SC(=S)OCCCC)C2CCC1S2.
What is the InChIKey of O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate?
The InChIKey is UHTPANGELWHLKJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H36O2S5/c1-3-5-15-23-21(25)28-17-11-9-7-8-10-12-18(20-14-13-19(17)27-20)29-22(26)24-16-6-4-2/h7-8,17-20H,3-6,9-16H2,1-2H3/b8-7+.
What are the key properties of O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate?
O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate has a molecular weight of 492.86 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl [(5E)-9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 88818829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).