4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid

C10H22O8S6 — CID 121284672

IUPAC4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid
SMILESO=S(O)CCCCSS(=O)(=O)CCS(=O)(=O)SCCCCS(=O)O
InChIInChI=1S/C10H22O8S6/c11-21(12)7-3-1-5-19-23(15,16)9-10-24(17,18)20-6-2-4-8-22(13)14/h1-10H2,(H,11,12)(H,13,14)
InChIKeyADPMKJGHPWVBGU-UHFFFAOYSA-N
MW462.68 g/mol
LogP1.12
Rot. Bonds15

About 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid

4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid (PubChem CID 121284672) has the molecular formula C10H22O8S6 and a molecular weight of 462.68 g/mol. Its IUPAC name is 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid.

Molecular Properties

Compound Name4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid
PubChem CID121284672
Molecular FormulaC10H22O8S6
Molecular Weight462.68 g/mol
Exact Mass461.96
IUPAC Name4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid
SMILESO=S(O)CCCCSS(=O)(=O)CCS(=O)(=O)SCCCCS(=O)O
InChIInChI=1S/C10H22O8S6/c11-21(12)7-3-1-5-19-23(15,16)9-10-24(17,18)20-6-2-4-8-22(13)14/h1-10H2,(H,11,12)(H,13,14)
InChIKeyADPMKJGHPWVBGU-UHFFFAOYSA-N
XLogP1.12
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid?
The IUPAC name of 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid (CID 121284672) is 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid.
What is the SMILES notation for 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid?
The canonical SMILES for 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid is O=S(O)CCCCSS(=O)(=O)CCS(=O)(=O)SCCCCS(=O)O.
What is the InChIKey of 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid?
The InChIKey is ADPMKJGHPWVBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O8S6/c11-21(12)7-3-1-5-19-23(15,16)9-10-24(17,18)20-6-2-4-8-22(13)14/h1-10H2,(H,11,12)(H,13,14).
What are the key properties of 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid?
4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid has a molecular weight of 462.68 g/mol, XLogP of 1.12, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-sulfinobutylsulfanylsulfonyl)ethylsulfonylsulfanyl]butane-1-sulfinic acid is sourced from PubChem (CID 121284672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).