disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate

C13H26N2O3S3 — CID 174786475

IUPACdisulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate
SMILESCCCCCCN1C=CN(CCCCS(=O)(=O)OSS)C1
InChIInChI=1S/C13H26N2O3S3/c1-2-3-4-5-8-14-10-11-15(13-14)9-6-7-12-21(16,17)18-20-19/h10-11,19H,2-9,12-13H2,1H3
InChIKeyMGMLFXDIPZKWTJ-UHFFFAOYSA-N
MW354.56 g/mol
LogP3.23
Rot. Bonds12

About disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate

disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate (PubChem CID 174786475) has the molecular formula C13H26N2O3S3 and a molecular weight of 354.56 g/mol. Its IUPAC name is disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Namedisulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate
PubChem CID174786475
Molecular FormulaC13H26N2O3S3
Molecular Weight354.56 g/mol
Exact Mass354.11
IUPAC Namedisulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate
SMILESCCCCCCN1C=CN(CCCCS(=O)(=O)OSS)C1
InChIInChI=1S/C13H26N2O3S3/c1-2-3-4-5-8-14-10-11-15(13-14)9-6-7-12-21(16,17)18-20-19/h10-11,19H,2-9,12-13H2,1H3
InChIKeyMGMLFXDIPZKWTJ-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514
trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate
CID 87059952
1-decyl-3-ethyl-2H-imidazole
CID 19864130
1-hexyl-3-propyl-2H-imidazole;hydroiodide
CID 173007691

Frequently Asked Questions

What is the IUPAC name of disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate?
The IUPAC name of disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate (CID 174786475) is disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate.
What is the SMILES notation for disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate?
The canonical SMILES for disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate is CCCCCCN1C=CN(CCCCS(=O)(=O)OSS)C1.
What is the InChIKey of disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate?
The InChIKey is MGMLFXDIPZKWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S3/c1-2-3-4-5-8-14-10-11-15(13-14)9-6-7-12-21(16,17)18-20-19/h10-11,19H,2-9,12-13H2,1H3.
What are the key properties of disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate?
disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate has a molecular weight of 354.56 g/mol, XLogP of 3.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disulfanyl 4-(3-hexyl-2H-imidazol-1-yl)butane-1-sulfonate is sourced from PubChem (CID 174786475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).