2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate

C12H22O5S2 — CID 87477903

IUPAC2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCCOCCOC(=O)CCCS
InChIInChI=1S/C12H22O5S2/c13-11(3-1-9-18)16-7-5-15-6-8-17-12(14)4-2-10-19/h18-19H,1-10H2
InChIKeyBWPSUYPIVWBBLE-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.51
Rot. Bonds12

About 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate

2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate (PubChem CID 87477903) has the molecular formula C12H22O5S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate.

Molecular Properties

Compound Name2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate
PubChem CID87477903
Molecular FormulaC12H22O5S2
Molecular Weight310.44 g/mol
Exact Mass310.09
IUPAC Name2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCCOCCOC(=O)CCCS
InChIInChI=1S/C12H22O5S2/c13-11(3-1-9-18)16-7-5-15-6-8-17-12(14)4-2-10-19/h18-19H,1-10H2
InChIKeyBWPSUYPIVWBBLE-UHFFFAOYSA-N
XLogP1.51
TPSA61.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
12-O-[2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-12-oxododecanoyl]oxyethoxy]ethoxy]ethyl] 1-O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] dodecanedioate
CID 102469729
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267
2-(2-butanoyloxyethoxy)ethyl pentanoate
CID 90142854
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate?
The IUPAC name of 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate (CID 87477903) is 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate.
What is the SMILES notation for 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate?
The canonical SMILES for 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate is O=C(CCCS)OCCOCCOC(=O)CCCS.
What is the InChIKey of 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate?
The InChIKey is BWPSUYPIVWBBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S2/c13-11(3-1-9-18)16-7-5-15-6-8-17-12(14)4-2-10-19/h18-19H,1-10H2.
What are the key properties of 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate?
2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate has a molecular weight of 310.44 g/mol, XLogP of 1.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-sulfanylbutanoyloxy)ethoxy]ethyl 4-sulfanylbutanoate is sourced from PubChem (CID 87477903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).