dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate

C33H58O7S4 — CID 135345905

IUPACdimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate
SMILESCCOC(=S)SC(CCCCCCCCC(=O)OC)CCC(=O)CCC(CCCCCCCCC(=O)OC)SC(=S)OCC
InChIInChI=1S/C33H58O7S4/c1-5-39-32(41)43-28(19-15-11-7-9-13-17-21-30(35)37-3)25-23-27(34)24-26-29(44-33(42)40-6-2)20-16-12-8-10-14-18-22-31(36)38-4/h28-29H,5-26H2,1-4H3
InChIKeySRZMEHDRXINSJM-UHFFFAOYSA-N
MW695.09 g/mol
LogP9.55
Rot. Bonds28

About dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate

dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate (PubChem CID 135345905) has the molecular formula C33H58O7S4 and a molecular weight of 695.09 g/mol. Its IUPAC name is dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate.

Molecular Properties

Compound Namedimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate
PubChem CID135345905
Molecular FormulaC33H58O7S4
Molecular Weight695.09 g/mol
Exact Mass694.31
IUPAC Namedimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate
SMILESCCOC(=S)SC(CCCCCCCCC(=O)OC)CCC(=O)CCC(CCCCCCCCC(=O)OC)SC(=S)OCC
InChIInChI=1S/C33H58O7S4/c1-5-39-32(41)43-28(19-15-11-7-9-13-17-21-30(35)37-3)25-23-27(34)24-26-29(44-33(42)40-6-2)20-16-12-8-10-14-18-22-31(36)38-4/h28-29H,5-26H2,1-4H3
InChIKeySRZMEHDRXINSJM-UHFFFAOYSA-N
XLogP9.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.09
LogP ≤ 59.55
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 dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate?
The IUPAC name of dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate (CID 135345905) is dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate.
What is the SMILES notation for dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate?
The canonical SMILES for dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate is CCOC(=S)SC(CCCCCCCCC(=O)OC)CCC(=O)CCC(CCCCCCCCC(=O)OC)SC(=S)OCC.
What is the InChIKey of dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate?
The InChIKey is SRZMEHDRXINSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O7S4/c1-5-39-32(41)43-28(19-15-11-7-9-13-17-21-30(35)37-3)25-23-27(34)24-26-29(44-33(42)40-6-2)20-16-12-8-10-14-18-22-31(36)38-4/h28-29H,5-26H2,1-4H3.
What are the key properties of dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate?
dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate has a molecular weight of 695.09 g/mol, XLogP of 9.55, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate is sourced from PubChem (CID 135345905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).