2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid

C9H16O5S3 — CID 164898876

IUPAC2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid
SMILESCCCCSSOCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O5S3/c1-2-3-4-16-17-14-6-15-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyCTISIKTZEROQTM-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.72
Rot. Bonds11

About 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid

2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid (PubChem CID 164898876) has the molecular formula C9H16O5S3 and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid
PubChem CID164898876
Molecular FormulaC9H16O5S3
Molecular Weight300.42 g/mol
Exact Mass300.02
IUPAC Name2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid
SMILESCCCCSSOCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O5S3/c1-2-3-4-16-17-14-6-15-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyCTISIKTZEROQTM-UHFFFAOYSA-N
XLogP2.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid
CID 139651939
5-(butyldisulfanyl)pentanoic acid
CID 10331157
2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 87199417
2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 101147657
2-pentan-2-ylsulfanylbutanedioic acid
CID 88958866
2-(butyltrisulfanyl)propanoic acid
CID 175454153
2-(dodecyltrisulfanyl)pentanoic acid
CID 175541282
2-undecylsulfanylbutanoic acid
CID 175534549
2-[(butyldisulfanyl)carbonylamino]pentanedioic acid
CID 22460638
sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate
CID 134928938
2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid
CID 59705729

Frequently Asked Questions

What is the IUPAC name of 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid?
The IUPAC name of 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid (CID 164898876) is 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid?
The canonical SMILES for 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid is CCCCSSOCSC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid?
The InChIKey is CTISIKTZEROQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S3/c1-2-3-4-16-17-14-6-15-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid?
2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid has a molecular weight of 300.42 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid is sourced from PubChem (CID 164898876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).