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

C24H40O2S5 — CID 54414435

IUPACO-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate
SMILESCCCC(C)OC(=S)SC1CCC=CCCC(SC(=S)OC(C)CCC)C2CCC1S2
InChIInChI=1S/C24H40O2S5/c1-5-11-17(3)25-23(27)30-19-13-9-7-8-10-14-20(22-16-15-21(19)29-22)31-24(28)26-18(4)12-6-2/h7-8,17-22H,5-6,9-16H2,1-4H3
InChIKeyVWKCZOBXGFAYQR-UHFFFAOYSA-N
MW520.92 g/mol
LogP8.56
Rot. Bonds8

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

O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate (PubChem CID 54414435) has the molecular formula C24H40O2S5 and a molecular weight of 520.92 g/mol. Its IUPAC name is O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate
PubChem CID54414435
Molecular FormulaC24H40O2S5
Molecular Weight520.92 g/mol
Exact Mass520.16
IUPAC NameO-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate
SMILESCCCC(C)OC(=S)SC1CCC=CCCC(SC(=S)OC(C)CCC)C2CCC1S2
InChIInChI=1S/C24H40O2S5/c1-5-11-17(3)25-23(27)30-19-13-9-7-8-10-14-20(22-16-15-21(19)29-22)31-24(28)26-18(4)12-6-2/h7-8,17-22H,5-6,9-16H2,1-4H3
InChIKeyVWKCZOBXGFAYQR-UHFFFAOYSA-N
XLogP8.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.92
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate?
The IUPAC name of O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate (CID 54414435) is O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate.
What is the SMILES notation for O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate?
The canonical SMILES for O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate is CCCC(C)OC(=S)SC1CCC=CCCC(SC(=S)OC(C)CCC)C2CCC1S2.
What is the InChIKey of O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate?
The InChIKey is VWKCZOBXGFAYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S5/c1-5-11-17(3)25-23(27)30-19-13-9-7-8-10-14-20(22-16-15-21(19)29-22)31-24(28)26-18(4)12-6-2/h7-8,17-22H,5-6,9-16H2,1-4H3.
What are the key properties of O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate?
O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate has a molecular weight of 520.92 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-pentan-2-yl (9-pentan-2-yloxycarbothioylsulfanyl-13-thiabicyclo[8.2.1]tridec-5-en-2-yl)sulfanylmethanethioate is sourced from PubChem (CID 54414435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).