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

C22H36O2S5 — CID 54353946

IUPACO-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate
SMILESCCCCOC(=S)SC1CCC=CCCC(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
InChIKeyUHTPANGELWHLKJ-UHFFFAOYSA-N
MW492.86 g/mol
LogP7.79
Rot. Bonds8

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

O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate (PubChem CID 54353946) has the molecular formula C22H36O2S5 and a molecular weight of 492.86 g/mol. Its IUPAC name is O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate
PubChem CID54353946
Molecular FormulaC22H36O2S5
Molecular Weight492.86 g/mol
Exact Mass492.13
IUPAC NameO-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate
SMILESCCCCOC(=S)SC1CCC=CCCC(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
InChIKeyUHTPANGELWHLKJ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate?
The IUPAC name of O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate (CID 54353946) is O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate.
What is the SMILES notation for O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate?
The canonical SMILES for O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate is CCCCOC(=S)SC1CCC=CCCC(SC(=S)OCCCC)C2CCC1S2.
What is the InChIKey of O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate?
The InChIKey is UHTPANGELWHLKJ-UHFFFAOYSA-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.
What are the key properties of O-butyl (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate?
O-butyl (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 (9-butoxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate is sourced from PubChem (CID 54353946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).