2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate

C10H18O4S2 — CID 21406833

IUPAC2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCCOC(=O)CCCS
InChIInChI=1S/C10H18O4S2/c11-9(3-1-7-15)13-5-6-14-10(12)4-2-8-16/h15-16H,1-8H2
InChIKeyXRIOAPXNYGNTTM-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.49
Rot. Bonds9

About 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate

2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate (PubChem CID 21406833) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate.

Molecular Properties

Compound Name2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate
PubChem CID21406833
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Name2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCCOC(=O)CCCS
InChIInChI=1S/C10H18O4S2/c11-9(3-1-7-15)13-5-6-14-10(12)4-2-8-16/h15-16H,1-8H2
InChIKeyXRIOAPXNYGNTTM-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Ethylene bis(3-mercaptopropionate)
CID 89735
1,4-Bis(3-mercaptobutyryloxy) butane
CID 57469275
Propanoic acid, 3-mercapto-, 1,1'-[oxybis(2,1-ethanediyloxy-2,1-ethanediyl)] ester
CID 111689
Acetic acid, 2-mercapto-, 2-butoxyethyl ester
CID 117979
Dipropyl 2,3-bis(sulfanyl)butanedioate
CID 359911
Dibutyl 3,3'-dithiobispropionate
CID 86149409
Thiobutyl butanoate
CID 129720536
Dibutyl(oxo)tin;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
CID 6455799
CID 101647330
CID 101647330
Butane;bis(1-(2-butoxyethoxy)-1-oxopropane-2-thiolate);tin(2+)
CID 172431213
Dibutyl 2,3-bis(sulfanyl)butanedioate
CID 14208434
2,3-Bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate
CID 14647279

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate?
The IUPAC name of 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate (CID 21406833) is 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate.
What is the SMILES notation for 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate?
The canonical SMILES for 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate is O=C(CCCS)OCCOC(=O)CCCS.
What is the InChIKey of 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate?
The InChIKey is XRIOAPXNYGNTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S2/c11-9(3-1-7-15)13-5-6-14-10(12)4-2-8-16/h15-16H,1-8H2.
What are the key properties of 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate?
2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate has a molecular weight of 266.38 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylbutanoyloxy)ethyl 4-sulfanylbutanoate is sourced from PubChem (CID 21406833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).