2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate

C21H40O8S4 — CID 157202459

IUPAC2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate
SMILESCOC(=O)CCS.COCCOCC(=O)OCC(S)CS.O=C(CCS)OC1CCCCC1
InChIInChI=1S/C9H16O2S.C8H16O4S2.C4H8O2S/c10-9(6-7-12)11-8-4-2-1-3-5-8;1-10-2-3-11-5-8(9)12-4-7(14)6-13;1-6-4(5)2-3-7/h8,12H,1-7H2;7,13-14H,2-6H2,1H3;7H,2-3H2,1H3
InChIKeyAQYMRUXIDTYVMF-UHFFFAOYSA-N
MW548.81 g/mol
LogP3.08
Rot. Bonds13

About 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate

2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate (PubChem CID 157202459) has the molecular formula C21H40O8S4 and a molecular weight of 548.81 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate
PubChem CID157202459
Molecular FormulaC21H40O8S4
Molecular Weight548.81 g/mol
Exact Mass548.16
IUPAC Name2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate
SMILESCOC(=O)CCS.COCCOCC(=O)OCC(S)CS.O=C(CCS)OC1CCCCC1
InChIInChI=1S/C9H16O2S.C8H16O4S2.C4H8O2S/c10-9(6-7-12)11-8-4-2-1-3-5-8;1-10-2-3-11-5-8(9)12-4-7(14)6-13;1-6-4(5)2-3-7/h8,12H,1-7H2;7,13-14H,2-6H2,1H3;7H,2-3H2,1H3
InChIKeyAQYMRUXIDTYVMF-UHFFFAOYSA-N
XLogP3.08
TPSA97.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-Bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate
CID 90379837
2-Sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate
CID 142769948
2,3-Bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate
CID 159056372
Cyclohexyl 3-sulfanylpropanoate;2-sulfanylbutyl 2-(2-methoxyethoxy)acetate
CID 160212085
Cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate
CID 160610074
5,6-Bis[(2-sulfanylacetyl)oxy]hexyl 2-sulfanylacetate;butyl 2-sulfanylacetate;butyl 3-sulfanylpropanoate;ethyl 3-sulfanylpropanoate
CID 161808432

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate?
The IUPAC name of 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate (CID 157202459) is 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate.
What is the SMILES notation for 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate?
The canonical SMILES for 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate is COC(=O)CCS.COCCOCC(=O)OCC(S)CS.O=C(CCS)OC1CCCCC1.
What is the InChIKey of 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate?
The InChIKey is AQYMRUXIDTYVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S.C8H16O4S2.C4H8O2S/c10-9(6-7-12)11-8-4-2-1-3-5-8;1-10-2-3-11-5-8(9)12-4-7(14)6-13;1-6-4(5)2-3-7/h8,12H,1-7H2;7,13-14H,2-6H2,1H3;7H,2-3H2,1H3.
What are the key properties of 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate?
2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate has a molecular weight of 548.81 g/mol, XLogP of 3.08, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate is sourced from PubChem (CID 157202459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).