1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate

C14H24O4S2 — CID 59993612

IUPAC1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate
SMILESC=C(S)SC(CC(C)C(=O)OCC)C(=O)OCCCC
InChIInChI=1S/C14H24O4S2/c1-5-7-8-18-14(16)12(20-11(4)19)9-10(3)13(15)17-6-2/h10,12,19H,4-9H2,1-3H3
InChIKeyOCOBSXQDEDFPMG-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.42
Rot. Bonds10

About 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate

1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate (PubChem CID 59993612) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate
PubChem CID59993612
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate
SMILESC=C(S)SC(CC(C)C(=O)OCC)C(=O)OCCCC
InChIInChI=1S/C14H24O4S2/c1-5-7-8-18-14(16)12(20-11(4)19)9-10(3)13(15)17-6-2/h10,12,19H,4-9H2,1-3H3
InChIKeyOCOBSXQDEDFPMG-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
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 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate?
The IUPAC name of 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate (CID 59993612) is 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate is C=C(S)SC(CC(C)C(=O)OCC)C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate?
The InChIKey is OCOBSXQDEDFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-5-7-8-18-14(16)12(20-11(4)19)9-10(3)13(15)17-6-2/h10,12,19H,4-9H2,1-3H3.
What are the key properties of 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate?
1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate has a molecular weight of 320.48 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate is sourced from PubChem (CID 59993612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).