Dibutyl 2,4-bis(sulfanyl)pentanedioate

C13H24O4S2 — CID 20088327

IUPACdibutyl 2,4-bis(sulfanyl)pentanedioate
SMILESCCCCOC(=O)C(CC(C(=O)OCCCC)S)S
InChIInChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)10(18)9-11(19)13(15)17-8-6-4-2/h10-11,18-19H,3-9H2,1-2H3
InChIKeyBROYUNKSNPDORH-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.60
Rot. Bonds12

About Dibutyl 2,4-bis(sulfanyl)pentanedioate

Dibutyl 2,4-bis(sulfanyl)pentanedioate (PubChem CID 20088327) has the molecular formula C13H24O4S2 and a molecular weight of 308.50 g/mol. Its IUPAC name is dibutyl 2,4-bis(sulfanyl)pentanedioate.

Molecular Properties

Compound NameDibutyl 2,4-bis(sulfanyl)pentanedioate
PubChem CID20088327
Molecular FormulaC13H24O4S2
Molecular Weight308.50 g/mol
Exact Mass308.11
IUPAC Namedibutyl 2,4-bis(sulfanyl)pentanedioate
SMILESCCCCOC(=O)C(CC(C(=O)OCCCC)S)S
InChIInChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)10(18)9-11(19)13(15)17-8-6-4-2/h10-11,18-19H,3-9H2,1-2H3
InChIKeyBROYUNKSNPDORH-UHFFFAOYSA-N
XLogP3.60
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity245

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.60
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

alpha-Glutarate malathion
CID 89189
Pentanedioic acid, 1,5-bis(2-mercaptoethyl) ester
CID 108983
6,14-Dioxa-9,11-dithia-10-stannanonadecanedioic acid, 10-[[2-[(5-methoxy-1,5-dioxopentyl)oxy]ethyl]thio]-10-methyl-5,15-dioxo-, 1,19-dimethyl ester
CID 116944
Pentanedioic acid, 1-(2-mercaptoethyl) 5-methyl ester
CID 116945
6,14-Dioxa-9,11-dithia-10-stannanonadecanedioic acid, 10-butyl-10-[[2-[(5-methoxy-1,5-dioxopentyl)oxy]ethyl]thio]-5,15-dioxo-, 1,19-dimethyl ester
CID 116952
6,14-Dioxa-9,11-dithia-10-stannanonadecanedioic acid, 10,10-dibutyl-5,15-dioxo-, 1,19-dimethyl ester
CID 9576702
Diethyl 2-acetylsulfanylpentanedioate
CID 15485387
6,14-Dioxa-9,11-dithia-10-stannanonadecanedioic acid, 10,10-dimethyl-5,15-dioxo-, 1,19-dimethyl ester
CID 9576707
Diethyl 3-thioxopentanedioate
CID 533969
Diethyl 5,5'-dithiodivalerate
CID 102249353
Thiobutyl pentanoate
CID 129720522
Methane;bis(2-(5-methoxy-5-oxopentanoyl)oxyethanethiolate);tin(2+)
CID 101531213

Frequently Asked Questions

What is the IUPAC name of Dibutyl 2,4-bis(sulfanyl)pentanedioate?
The IUPAC name of Dibutyl 2,4-bis(sulfanyl)pentanedioate (CID 20088327) is dibutyl 2,4-bis(sulfanyl)pentanedioate.
What is the SMILES notation for Dibutyl 2,4-bis(sulfanyl)pentanedioate?
The canonical SMILES for Dibutyl 2,4-bis(sulfanyl)pentanedioate is CCCCOC(=O)C(CC(C(=O)OCCCC)S)S.
What is the InChIKey of Dibutyl 2,4-bis(sulfanyl)pentanedioate?
The InChIKey is BROYUNKSNPDORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)10(18)9-11(19)13(15)17-8-6-4-2/h10-11,18-19H,3-9H2,1-2H3.
What are the key properties of Dibutyl 2,4-bis(sulfanyl)pentanedioate?
Dibutyl 2,4-bis(sulfanyl)pentanedioate has a molecular weight of 308.50 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Dibutyl 2,4-bis(sulfanyl)pentanedioate is sourced from PubChem (CID 20088327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).