methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate

C22H38O3S4 — CID 15317066

IUPACmethyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate
SMILESCCCCCCCCCCCCCCCCSc1sc(=O)sc1SCC(=O)OC
InChIInChI=1S/C22H38O3S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-20-21(29-22(24)28-20)27-18-19(23)25-2/h3-18H2,1-2H3
InChIKeyKVOXSEBZELPKSP-UHFFFAOYSA-N
MW478.81 g/mol
LogP8.01
Rot. Bonds19

About methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate

methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate (PubChem CID 15317066) has the molecular formula C22H38O3S4 and a molecular weight of 478.81 g/mol. Its IUPAC name is methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate
PubChem CID15317066
Molecular FormulaC22H38O3S4
Molecular Weight478.81 g/mol
Exact Mass478.17
IUPAC Namemethyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate
SMILESCCCCCCCCCCCCCCCCSc1sc(=O)sc1SCC(=O)OC
InChIInChI=1S/C22H38O3S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-20-21(29-22(24)28-20)27-18-19(23)25-2/h3-18H2,1-2H3
InChIKeyKVOXSEBZELPKSP-UHFFFAOYSA-N
XLogP8.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.81
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
CID 15317069
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 3-nonylsulfanylbutanoate
CID 66115524
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 3,3-bis(pentylsulfanyl)propanoate
CID 171487312
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate (CID 15317066) is methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate is CCCCCCCCCCCCCCCCSc1sc(=O)sc1SCC(=O)OC.
What is the InChIKey of methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate?
The InChIKey is KVOXSEBZELPKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-20-21(29-22(24)28-20)27-18-19(23)25-2/h3-18H2,1-2H3.
What are the key properties of methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate?
methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate has a molecular weight of 478.81 g/mol, XLogP of 8.01, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate is sourced from PubChem (CID 15317066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).