O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate

C69H132O4S4 — CID 19990114

IUPACO-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate
SMILESCCCCCCCCCCCCC(C)CC(=S)OCC(COC(=S)CC(C)CCCCCCCCCCCC)(COC(=S)CC(C)CCCCCCCCCCCC)COC(=S)CC(C)CCCCCCCCCCCC
InChIInChI=1S/C69H132O4S4/c1-9-13-17-21-25-29-33-37-41-45-49-61(5)53-65(74)70-57-69(58-71-66(75)54-62(6)50-46-42-38-34-30-26-22-18-14-10-2,59-72-67(76)55-63(7)51-47-43-39-35-31-27-23-19-15-11-3)60-73-68(77)56-64(8)52-48-44-40-36-32-28-24-20-16-12-4/h61-64H,9-60H2,1-8H3
InChIKeyCECNDNUTVOXVOK-UHFFFAOYSA-N
MW1154.08 g/mol
LogP24.70
Rot. Bonds60

About O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate

O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate (PubChem CID 19990114) has the molecular formula C69H132O4S4 and a molecular weight of 1154.08 g/mol. Its IUPAC name is O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate.

Molecular Properties

Compound NameO-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate
PubChem CID19990114
Molecular FormulaC69H132O4S4
Molecular Weight1154.08 g/mol
Exact Mass1152.90
IUPAC NameO-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate
SMILESCCCCCCCCCCCCC(C)CC(=S)OCC(COC(=S)CC(C)CCCCCCCCCCCC)(COC(=S)CC(C)CCCCCCCCCCCC)COC(=S)CC(C)CCCCCCCCCCCC
InChIInChI=1S/C69H132O4S4/c1-9-13-17-21-25-29-33-37-41-45-49-61(5)53-65(74)70-57-69(58-71-66(75)54-62(6)50-46-42-38-34-30-26-22-18-14-10-2,59-72-67(76)55-63(7)51-47-43-39-35-31-27-23-19-15-11-3)60-73-68(77)56-64(8)52-48-44-40-36-32-28-24-20-16-12-4/h61-64H,9-60H2,1-8H3
InChIKeyCECNDNUTVOXVOK-UHFFFAOYSA-N
XLogP24.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds60
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.08
LogP ≤ 524.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
2-methylnonan-1-amine
CID 21396878
2-methyltricosan-1-amine
CID 87547792
2-methyloctadecan-1-amine
CID 56980469
butyl 3-methyldodecanoate
CID 88963101
(4R)-4-methylpentadec-1-en-2-ol
CID 122522386
(11R,17S)-11,17-dimethylhentriacontane
CID 11762375
12,22-dimethylhexatriacontane
CID 6430382
10,18-dimethyloctacosane
CID 86203537
(7R)-7-methyltetradecane
CID 163036465
9,21-dimethyldotriacontane
CID 6430458

Frequently Asked Questions

What is the IUPAC name of O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate?
The IUPAC name of O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate (CID 19990114) is O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate.
What is the SMILES notation for O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate?
The canonical SMILES for O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate is CCCCCCCCCCCCC(C)CC(=S)OCC(COC(=S)CC(C)CCCCCCCCCCCC)(COC(=S)CC(C)CCCCCCCCCCCC)COC(=S)CC(C)CCCCCCCCCCCC.
What is the InChIKey of O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate?
The InChIKey is CECNDNUTVOXVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H132O4S4/c1-9-13-17-21-25-29-33-37-41-45-49-61(5)53-65(74)70-57-69(58-71-66(75)54-62(6)50-46-42-38-34-30-26-22-18-14-10-2,59-72-67(76)55-63(7)51-47-43-39-35-31-27-23-19-15-11-3)60-73-68(77)56-64(8)52-48-44-40-36-32-28-24-20-16-12-4/h61-64H,9-60H2,1-8H3.
What are the key properties of O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate?
O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate has a molecular weight of 1154.08 g/mol, XLogP of 24.70, 60 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate is sourced from PubChem (CID 19990114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).