triacontyl 2-sulfanylacetate

C32H64O2S — CID 54050148

IUPACtriacontyl 2-sulfanylacetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CS
InChIInChI=1S/C32H64O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-32(33)31-35/h35H,2-31H2,1H3
InChIKeyLSHRAZMZTRYCOM-UHFFFAOYSA-N
MW512.93 g/mol
LogP11.40
Rot. Bonds30

About triacontyl 2-sulfanylacetate

triacontyl 2-sulfanylacetate (PubChem CID 54050148) has the molecular formula C32H64O2S and a molecular weight of 512.93 g/mol. Its IUPAC name is triacontyl 2-sulfanylacetate.

Molecular Properties

Compound Nametriacontyl 2-sulfanylacetate
PubChem CID54050148
Molecular FormulaC32H64O2S
Molecular Weight512.93 g/mol
Exact Mass512.46
IUPAC Nametriacontyl 2-sulfanylacetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CS
InChIInChI=1S/C32H64O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-32(33)31-35/h35H,2-31H2,1H3
InChIKeyLSHRAZMZTRYCOM-UHFFFAOYSA-N
XLogP11.40
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.93
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
CID 87969151
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
dioctyl hexanedioate
CID 161382548

Frequently Asked Questions

What is the IUPAC name of triacontyl 2-sulfanylacetate?
The IUPAC name of triacontyl 2-sulfanylacetate (CID 54050148) is triacontyl 2-sulfanylacetate.
What is the SMILES notation for triacontyl 2-sulfanylacetate?
The canonical SMILES for triacontyl 2-sulfanylacetate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CS.
What is the InChIKey of triacontyl 2-sulfanylacetate?
The InChIKey is LSHRAZMZTRYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-32(33)31-35/h35H,2-31H2,1H3.
What are the key properties of triacontyl 2-sulfanylacetate?
triacontyl 2-sulfanylacetate has a molecular weight of 512.93 g/mol, XLogP of 11.40, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triacontyl 2-sulfanylacetate is sourced from PubChem (CID 54050148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).