4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid

C14H16O3S4 — CID 22353887

IUPAC4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid
SMILESCCCCc1ssc(=S)c1Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H16O3S4/c1-2-3-4-13-12(14(18)20-19-13)9-10-5-7-11(8-6-10)21(15,16)17/h5-8H,2-4,9H2,1H3,(H,15,16,17)
InChIKeyJMIQLOCSZXQDJN-UHFFFAOYSA-N
MW360.55 g/mol
LogP4.72
Rot. Bonds6

About 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid

4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid (PubChem CID 22353887) has the molecular formula C14H16O3S4 and a molecular weight of 360.55 g/mol. Its IUPAC name is 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid
PubChem CID22353887
Molecular FormulaC14H16O3S4
Molecular Weight360.55 g/mol
Exact Mass360.00
IUPAC Name4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid
SMILESCCCCc1ssc(=S)c1Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H16O3S4/c1-2-3-4-13-12(14(18)20-19-13)9-10-5-7-11(8-6-10)21(15,16)17/h5-8H,2-4,9H2,1H3,(H,15,16,17)
InChIKeyJMIQLOCSZXQDJN-UHFFFAOYSA-N
XLogP4.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid
CID 22353845
4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
CID 22353866
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
CID 173346344
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid (CID 22353887) is 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid is CCCCc1ssc(=S)c1Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid?
The InChIKey is JMIQLOCSZXQDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S4/c1-2-3-4-13-12(14(18)20-19-13)9-10-5-7-11(8-6-10)21(15,16)17/h5-8H,2-4,9H2,1H3,(H,15,16,17).
What are the key properties of 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid?
4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid has a molecular weight of 360.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 22353887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).