bis(2-sulfanylpropyl) pentanedioate

C11H20O4S2 — CID 57160961

IUPACbis(2-sulfanylpropyl) pentanedioate
SMILESCC(S)COC(=O)CCCC(=O)OCC(C)S
InChIInChI=1S/C11H20O4S2/c1-8(16)6-14-10(12)4-3-5-11(13)15-7-9(2)17/h8-9,16-17H,3-7H2,1-2H3
InChIKeyPPFGFRULWGMUJN-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.88
Rot. Bonds8

About bis(2-sulfanylpropyl) pentanedioate

bis(2-sulfanylpropyl) pentanedioate (PubChem CID 57160961) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is bis(2-sulfanylpropyl) pentanedioate.

Molecular Properties

Compound Namebis(2-sulfanylpropyl) pentanedioate
PubChem CID57160961
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Namebis(2-sulfanylpropyl) pentanedioate
SMILESCC(S)COC(=O)CCCC(=O)OCC(C)S
InChIInChI=1S/C11H20O4S2/c1-8(16)6-14-10(12)4-3-5-11(13)15-7-9(2)17/h8-9,16-17H,3-7H2,1-2H3
InChIKeyPPFGFRULWGMUJN-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 bis(2-sulfanylpropyl) pentanedioate?
The IUPAC name of bis(2-sulfanylpropyl) pentanedioate (CID 57160961) is bis(2-sulfanylpropyl) pentanedioate.
What is the SMILES notation for bis(2-sulfanylpropyl) pentanedioate?
The canonical SMILES for bis(2-sulfanylpropyl) pentanedioate is CC(S)COC(=O)CCCC(=O)OCC(C)S.
What is the InChIKey of bis(2-sulfanylpropyl) pentanedioate?
The InChIKey is PPFGFRULWGMUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-8(16)6-14-10(12)4-3-5-11(13)15-7-9(2)17/h8-9,16-17H,3-7H2,1-2H3.
What are the key properties of bis(2-sulfanylpropyl) pentanedioate?
bis(2-sulfanylpropyl) pentanedioate has a molecular weight of 280.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-sulfanylpropyl) pentanedioate is sourced from PubChem (CID 57160961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).