1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane

C12H26O4S3 — CID 26435540

IUPAC1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane
SMILESCCCCS(=O)(=O)CCSCCS(=O)(=O)CCCC
InChIInChI=1S/C12H26O4S3/c1-3-5-9-18(13,14)11-7-17-8-12-19(15,16)10-6-4-2/h3-12H2,1-2H3
InChIKeyCEOGUHFDXBWPHE-UHFFFAOYSA-N
MW330.54 g/mol
LogP2.15
Rot. Bonds12

About 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane

1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane (PubChem CID 26435540) has the molecular formula C12H26O4S3 and a molecular weight of 330.54 g/mol. Its IUPAC name is 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane.

Molecular Properties

Compound Name1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane
PubChem CID26435540
Molecular FormulaC12H26O4S3
Molecular Weight330.54 g/mol
Exact Mass330.10
IUPAC Name1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane
SMILESCCCCS(=O)(=O)CCSCCS(=O)(=O)CCCC
InChIInChI=1S/C12H26O4S3/c1-3-5-9-18(13,14)11-7-17-8-12-19(15,16)10-6-4-2/h3-12H2,1-2H3
InChIKeyCEOGUHFDXBWPHE-UHFFFAOYSA-N
XLogP2.15
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane?
The IUPAC name of 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane (CID 26435540) is 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane.
What is the SMILES notation for 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane?
The canonical SMILES for 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane is CCCCS(=O)(=O)CCSCCS(=O)(=O)CCCC.
What is the InChIKey of 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane?
The InChIKey is CEOGUHFDXBWPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S3/c1-3-5-9-18(13,14)11-7-17-8-12-19(15,16)10-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane?
1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane has a molecular weight of 330.54 g/mol, XLogP of 2.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butylsulfonylethylsulfanyl)ethylsulfonyl]butane is sourced from PubChem (CID 26435540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).