4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate

C12H22O4S2 — CID 57469275

IUPAC4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCCCCOC(=O)CC(C)S
InChIInChI=1S/C12H22O4S2/c1-9(17)7-11(13)15-5-3-4-6-16-12(14)8-10(2)18/h9-10,17-18H,3-8H2,1-2H3
InChIKeyLABQKWYHWCYABU-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.27
Rot. Bonds9

About 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate

4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate (PubChem CID 57469275) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
PubChem CID57469275
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCCCCOC(=O)CC(C)S
InChIInChI=1S/C12H22O4S2/c1-9(17)7-11(13)15-5-3-4-6-16-12(14)8-10(2)18/h9-10,17-18H,3-8H2,1-2H3
InChIKeyLABQKWYHWCYABU-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The IUPAC name of 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate (CID 57469275) is 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate.
What is the SMILES notation for 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The canonical SMILES for 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate is CC(S)CC(=O)OCCCCOC(=O)CC(C)S.
What is the InChIKey of 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The InChIKey is LABQKWYHWCYABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-9(17)7-11(13)15-5-3-4-6-16-12(14)8-10(2)18/h9-10,17-18H,3-8H2,1-2H3.
What are the key properties of 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate has a molecular weight of 294.44 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate is sourced from PubChem (CID 57469275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).