bis(acetylsulfanyl) butanedioate

C8H10O6S2 — CID 87618413

IUPACbis(acetylsulfanyl) butanedioate
SMILESCC(=O)SOC(=O)CCC(=O)OSC(C)=O
InChIInChI=1S/C8H10O6S2/c1-5(9)15-13-7(11)3-4-8(12)14-16-6(2)10/h3-4H2,1-2H3
InChIKeyWWXOEHQXLUTZNB-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.24
Rot. Bonds3

About bis(acetylsulfanyl) butanedioate

bis(acetylsulfanyl) butanedioate (PubChem CID 87618413) has the molecular formula C8H10O6S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is bis(acetylsulfanyl) butanedioate.

Molecular Properties

Compound Namebis(acetylsulfanyl) butanedioate
PubChem CID87618413
Molecular FormulaC8H10O6S2
Molecular Weight266.30 g/mol
Exact Mass265.99
IUPAC Namebis(acetylsulfanyl) butanedioate
SMILESCC(=O)SOC(=O)CCC(=O)OSC(C)=O
InChIInChI=1S/C8H10O6S2/c1-5(9)15-13-7(11)3-4-8(12)14-16-6(2)10/h3-4H2,1-2H3
InChIKeyWWXOEHQXLUTZNB-UHFFFAOYSA-N
XLogP1.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethanethioylsulfanyl 2-ethanethioylsulfanylacetate
CID 175129120
bis(dimethoxyphosphinothioylsulfanyl) butanedioate
CID 87432209
but-2-ynyl 4-oxopentanoate
CID 159637270
sodium;diacetyl butanedioate;hydride
CID 173377512
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
acetyloxysulfanyl pent-4-enoate
CID 88656098
dipropanoyl butanedioate
CID 146216618
iodo acetate;hydrochloride
CID 22153279
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
methyl 4-oxopentaneperoxoate
CID 172701300
2-oxopropyl 4-oxopentanoate
CID 56979422

Frequently Asked Questions

What is the IUPAC name of bis(acetylsulfanyl) butanedioate?
The IUPAC name of bis(acetylsulfanyl) butanedioate (CID 87618413) is bis(acetylsulfanyl) butanedioate.
What is the SMILES notation for bis(acetylsulfanyl) butanedioate?
The canonical SMILES for bis(acetylsulfanyl) butanedioate is CC(=O)SOC(=O)CCC(=O)OSC(C)=O.
What is the InChIKey of bis(acetylsulfanyl) butanedioate?
The InChIKey is WWXOEHQXLUTZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S2/c1-5(9)15-13-7(11)3-4-8(12)14-16-6(2)10/h3-4H2,1-2H3.
What are the key properties of bis(acetylsulfanyl) butanedioate?
bis(acetylsulfanyl) butanedioate has a molecular weight of 266.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetylsulfanyl) butanedioate is sourced from PubChem (CID 87618413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).