triacontylsulfanyl propanoate

C33H66O2S — CID 87702124

IUPACtriacontylsulfanyl propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSOC(=O)CC
InChIInChI=1S/C33H66O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-35-33(34)4-2/h3-32H2,1-2H3
InChIKeyCLNUEGOKSRMZTC-UHFFFAOYSA-N
MW526.96 g/mol
LogP12.53
Rot. Bonds31

About triacontylsulfanyl propanoate

triacontylsulfanyl propanoate (PubChem CID 87702124) has the molecular formula C33H66O2S and a molecular weight of 526.96 g/mol. Its IUPAC name is triacontylsulfanyl propanoate.

Molecular Properties

Compound Nametriacontylsulfanyl propanoate
PubChem CID87702124
Molecular FormulaC33H66O2S
Molecular Weight526.96 g/mol
Exact Mass526.48
IUPAC Nametriacontylsulfanyl propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSOC(=O)CC
InChIInChI=1S/C33H66O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-35-33(34)4-2/h3-32H2,1-2H3
InChIKeyCLNUEGOKSRMZTC-UHFFFAOYSA-N
XLogP12.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-tetradecylsulfanyloxypropanoic acid
CID 139775298
octylsulfanyl hydrogen carbonate
CID 19986890
6,6,6-trifluorohexylsulfanyl hexanoate
CID 162541325
3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate
CID 102496993
1-hexylsulfanyloxysulfanylhexane
CID 87712017
1-hydroperoxysulfanyloctane diphosphate
CID 22766196
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of triacontylsulfanyl propanoate?
The IUPAC name of triacontylsulfanyl propanoate (CID 87702124) is triacontylsulfanyl propanoate.
What is the SMILES notation for triacontylsulfanyl propanoate?
The canonical SMILES for triacontylsulfanyl propanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSOC(=O)CC.
What is the InChIKey of triacontylsulfanyl propanoate?
The InChIKey is CLNUEGOKSRMZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-35-33(34)4-2/h3-32H2,1-2H3.
What are the key properties of triacontylsulfanyl propanoate?
triacontylsulfanyl propanoate has a molecular weight of 526.96 g/mol, XLogP of 12.53, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triacontylsulfanyl propanoate is sourced from PubChem (CID 87702124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).