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

C17H32O6S3 — CID 159056372

IUPAC2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate
SMILESCOCCOCC(=O)OCC(S)CS.O=C(CCS)OC1CCCCC1
InChIInChI=1S/C9H16O2S.C8H16O4S2/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/h8,12H,1-7H2;7,13-14H,2-6H2,1H3
InChIKeyJXXHORYGFATXSI-UHFFFAOYSA-N
MW428.64 g/mol
LogP2.60
Rot. Bonds11

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

2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate (PubChem CID 159056372) has the molecular formula C17H32O6S3 and a molecular weight of 428.64 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate
PubChem CID159056372
Molecular FormulaC17H32O6S3
Molecular Weight428.64 g/mol
Exact Mass428.14
IUPAC Name2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate
SMILESCOCCOCC(=O)OCC(S)CS.O=C(CCS)OC1CCCCC1
InChIInChI=1S/C9H16O2S.C8H16O4S2/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/h8,12H,1-7H2;7,13-14H,2-6H2,1H3
InChIKeyJXXHORYGFATXSI-UHFFFAOYSA-N
XLogP2.60
TPSA71.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[2-(3-Sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
CID 90219367
2-[2,3-Bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate
CID 90379837
hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate
CID 90752409
2-Sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate
CID 142769948
2,3-Bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate
CID 157202459
Cyclohexyl 3-sulfanylpropanoate;2-sulfanylbutyl 2-(2-methoxyethoxy)acetate
CID 160212085
Cyclohexyl 3-sulfanylpropanoate;2-(2-methoxyethoxy)ethyl 2-sulfanylbutanoate
CID 160610074

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate?
The IUPAC name of 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate (CID 159056372) is 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate.
What is the SMILES notation for 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate?
The canonical SMILES for 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate is 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?
The InChIKey is JXXHORYGFATXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S.C8H16O4S2/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/h8,12H,1-7H2;7,13-14H,2-6H2,1H3.
What are the key properties of 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate?
2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate has a molecular weight of 428.64 g/mol, XLogP of 2.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate is sourced from PubChem (CID 159056372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).