[1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate

C49H96O3S4 — CID 87914763

IUPAC[1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate
SMILESCCCCCCCCCCCCCCSCC(=O)SC(CSCCCCCCCCCCCCCC)C(OC(C)=O)SCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O3S4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-53-44-47(56-48(51)45-54-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49(52-46(4)50)55-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h47,49H,5-45H2,1-4H3
InChIKeyRECUXPBAFBGNHL-UHFFFAOYSA-N
MW861.57 g/mol
LogP17.81
Rot. Bonds47

About [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate

[1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate (PubChem CID 87914763) has the molecular formula C49H96O3S4 and a molecular weight of 861.57 g/mol. Its IUPAC name is [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate.

Molecular Properties

Compound Name[1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate
PubChem CID87914763
Molecular FormulaC49H96O3S4
Molecular Weight861.57 g/mol
Exact Mass860.62
IUPAC Name[1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate
SMILESCCCCCCCCCCCCCCSCC(=O)SC(CSCCCCCCCCCCCCCC)C(OC(C)=O)SCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O3S4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-53-44-47(56-48(51)45-54-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49(52-46(4)50)55-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h47,49H,5-45H2,1-4H3
InChIKeyRECUXPBAFBGNHL-UHFFFAOYSA-N
XLogP17.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.57
LogP ≤ 517.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
CID 174660175
methyl 2-hexylsulfanylacetate
CID 12820437
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate
CID 10371612
tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
zinc bis(2-octadecylsulfanylacetate)
CID 87182065
[1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide
CID 173329993

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate?
The IUPAC name of [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate (CID 87914763) is [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate.
What is the SMILES notation for [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate?
The canonical SMILES for [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate is CCCCCCCCCCCCCCSCC(=O)SC(CSCCCCCCCCCCCCCC)C(OC(C)=O)SCCCCCCCCCCCCCC.
What is the InChIKey of [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate?
The InChIKey is RECUXPBAFBGNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O3S4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-53-44-47(56-48(51)45-54-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49(52-46(4)50)55-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h47,49H,5-45H2,1-4H3.
What are the key properties of [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate?
[1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate has a molecular weight of 861.57 g/mol, XLogP of 17.81, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate is sourced from PubChem (CID 87914763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).