diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate

C22H38O6S4 — CID 130274349

IUPACdiethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate
SMILESCCOC(=O)CCC(CCCCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C22H38O6S4/c1-5-25-19(23)15-13-17(31-21(29)27-7-3)11-9-10-12-18(32-22(30)28-8-4)14-16-20(24)26-6-2/h17-18H,5-16H2,1-4H3
InChIKeySDRLFUUZSNBKFT-UHFFFAOYSA-N
MW526.81 g/mol
LogP6.08
Rot. Bonds17

About diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate

diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate (PubChem CID 130274349) has the molecular formula C22H38O6S4 and a molecular weight of 526.81 g/mol. Its IUPAC name is diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate.

Molecular Properties

Compound Namediethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate
PubChem CID130274349
Molecular FormulaC22H38O6S4
Molecular Weight526.81 g/mol
Exact Mass526.16
IUPAC Namediethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate
SMILESCCOC(=O)CCC(CCCCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C22H38O6S4/c1-5-25-19(23)15-13-17(31-21(29)27-7-3)11-9-10-12-18(32-22(30)28-8-4)14-16-20(24)26-6-2/h17-18H,5-16H2,1-4H3
InChIKeySDRLFUUZSNBKFT-UHFFFAOYSA-N
XLogP6.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate?
The IUPAC name of diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate (CID 130274349) is diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate.
What is the SMILES notation for diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate?
The canonical SMILES for diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate is CCOC(=O)CCC(CCCCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC.
What is the InChIKey of diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate?
The InChIKey is SDRLFUUZSNBKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6S4/c1-5-25-19(23)15-13-17(31-21(29)27-7-3)11-9-10-12-18(32-22(30)28-8-4)14-16-20(24)26-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate?
diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate has a molecular weight of 526.81 g/mol, XLogP of 6.08, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate is sourced from PubChem (CID 130274349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).