2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid

C16H26O8S — CID 139651939

IUPAC2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid
SMILESCCCCOC(=O)CC(SC(CC(=O)O)C(=O)O)C(=O)OCCCC
InChIInChI=1S/C16H26O8S/c1-3-5-7-23-14(19)10-12(16(22)24-8-6-4-2)25-11(15(20)21)9-13(17)18/h11-12H,3-10H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyBXCCGHRBTBRLEU-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.09
Rot. Bonds14

About 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid

2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid (PubChem CID 139651939) has the molecular formula C16H26O8S and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid
PubChem CID139651939
Molecular FormulaC16H26O8S
Molecular Weight378.44 g/mol
Exact Mass378.13
IUPAC Name2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid
SMILESCCCCOC(=O)CC(SC(CC(=O)O)C(=O)O)C(=O)OCCCC
InChIInChI=1S/C16H26O8S/c1-3-5-7-23-14(19)10-12(16(22)24-8-6-4-2)25-11(15(20)21)9-13(17)18/h11-12H,3-10H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyBXCCGHRBTBRLEU-UHFFFAOYSA-N
XLogP2.09
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
CID 14694262
bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
2-(2-butoxy-2-oxoethyl)sulfanylbutanoic acid
CID 105352762
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate
CID 22713142
heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
CID 134207786
3-butoxy-3-oxopropanoic acid
CID 21201188
dibutyl 2-bromobutanedioate
CID 45116964
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56608202

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid?
The IUPAC name of 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid (CID 139651939) is 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid.
What is the SMILES notation for 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid?
The canonical SMILES for 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid is CCCCOC(=O)CC(SC(CC(=O)O)C(=O)O)C(=O)OCCCC.
What is the InChIKey of 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid?
The InChIKey is BXCCGHRBTBRLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8S/c1-3-5-7-23-14(19)10-12(16(22)24-8-6-4-2)25-11(15(20)21)9-13(17)18/h11-12H,3-10H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid?
2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid has a molecular weight of 378.44 g/mol, XLogP of 2.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid is sourced from PubChem (CID 139651939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).