[10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate

C25H42O7S4 — CID 102080611

IUPAC[10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate
SMILESCCCCCC(OC(C)=O)C(CCC(=O)CCC(CCOC(C)=O)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C25H42O7S4/c1-6-9-10-11-22(32-19(5)27)23(36-25(34)30-8-3)15-13-20(28)12-14-21(16-17-31-18(4)26)35-24(33)29-7-2/h21-23H,6-17H2,1-5H3
InChIKeyVTXYARHWEIPKMV-UHFFFAOYSA-N
MW582.87 g/mol
LogP6.43
Rot. Bonds19

About [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate

[10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate (PubChem CID 102080611) has the molecular formula C25H42O7S4 and a molecular weight of 582.87 g/mol. Its IUPAC name is [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate.

Molecular Properties

Compound Name[10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate
PubChem CID102080611
Molecular FormulaC25H42O7S4
Molecular Weight582.87 g/mol
Exact Mass582.18
IUPAC Name[10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate
SMILESCCCCCC(OC(C)=O)C(CCC(=O)CCC(CCOC(C)=O)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C25H42O7S4/c1-6-9-10-11-22(32-19(5)27)23(36-25(34)30-8-3)15-13-20(28)12-14-21(16-17-31-18(4)26)35-24(33)29-7-2/h21-23H,6-17H2,1-5H3
InChIKeyVTXYARHWEIPKMV-UHFFFAOYSA-N
XLogP6.43
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate?
The IUPAC name of [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate (CID 102080611) is [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate.
What is the SMILES notation for [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate?
The canonical SMILES for [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate is CCCCCC(OC(C)=O)C(CCC(=O)CCC(CCOC(C)=O)SC(=S)OCC)SC(=S)OCC.
What is the InChIKey of [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate?
The InChIKey is VTXYARHWEIPKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O7S4/c1-6-9-10-11-22(32-19(5)27)23(36-25(34)30-8-3)15-13-20(28)12-14-21(16-17-31-18(4)26)35-24(33)29-7-2/h21-23H,6-17H2,1-5H3.
What are the key properties of [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate?
[10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate has a molecular weight of 582.87 g/mol, XLogP of 6.43, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [10-acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate is sourced from PubChem (CID 102080611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).