O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate

C63H122O3S3 — CID 88760902

IUPACO-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
SMILESCCCCCCCCCCCCCCCCCCC(=S)OCC(CC)(COC(=S)CCCCCCCCCCCCCCCCCC)COC(=S)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H122O3S3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-60(67)64-57-63(8-4,58-65-61(68)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)59-66-62(69)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-59H2,1-4H3
InChIKeyQYPDRVRRBSAYMB-UHFFFAOYSA-N
MW1023.87 g/mol
LogP23.37
Rot. Bonds58

About O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate

O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate (PubChem CID 88760902) has the molecular formula C63H122O3S3 and a molecular weight of 1023.87 g/mol. Its IUPAC name is O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate.

Molecular Properties

Compound NameO-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
PubChem CID88760902
Molecular FormulaC63H122O3S3
Molecular Weight1023.87 g/mol
Exact Mass1022.86
IUPAC NameO-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
SMILESCCCCCCCCCCCCCCCCCCC(=S)OCC(CC)(COC(=S)CCCCCCCCCCCCCCCCCC)COC(=S)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H122O3S3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-60(67)64-57-63(8-4,58-65-61(68)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)59-66-62(69)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-59H2,1-4H3
InChIKeyQYPDRVRRBSAYMB-UHFFFAOYSA-N
XLogP23.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.87
LogP ≤ 523.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
O-ethyl nonanethioate
CID 54419775
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate
CID 118674593
O-dodecyl heptanethioate
CID 140990759
O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate
CID 175985515
O-propyl hexanethioate
CID 139806160
O-heptadecyl pentanethioate
CID 139806129
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738

Frequently Asked Questions

What is the IUPAC name of O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate?
The IUPAC name of O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate (CID 88760902) is O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate.
What is the SMILES notation for O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate?
The canonical SMILES for O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate is CCCCCCCCCCCCCCCCCCC(=S)OCC(CC)(COC(=S)CCCCCCCCCCCCCCCCCC)COC(=S)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate?
The InChIKey is QYPDRVRRBSAYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H122O3S3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-60(67)64-57-63(8-4,58-65-61(68)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)59-66-62(69)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-59H2,1-4H3.
What are the key properties of O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate?
O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate has a molecular weight of 1023.87 g/mol, XLogP of 23.37, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate is sourced from PubChem (CID 88760902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).