3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate

C13H18N2O5S3 — CID 175165046

IUPAC3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate
SMILESCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)c2ccccc2)C1S
InChIInChI=1S/C13H18N2O5S3/c1-14-9-10-15(13(14)21)8-5-11-22(16,17)20-23(18,19)12-6-3-2-4-7-12/h2-4,6-7,9-10,13,21H,5,8,11H2,1H3
InChIKeyBOGVSYZPYZSRGI-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.04
Rot. Bonds7

About 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate

3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate (PubChem CID 175165046) has the molecular formula C13H18N2O5S3 and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate.

Molecular Properties

Compound Name3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate
PubChem CID175165046
Molecular FormulaC13H18N2O5S3
Molecular Weight378.50 g/mol
Exact Mass378.04
IUPAC Name3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate
SMILESCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)c2ccccc2)C1S
InChIInChI=1S/C13H18N2O5S3/c1-14-9-10-15(13(14)21)8-5-11-22(16,17)20-23(18,19)12-6-3-2-4-7-12/h2-4,6-7,9-10,13,21H,5,8,11H2,1H3
InChIKeyBOGVSYZPYZSRGI-UHFFFAOYSA-N
XLogP1.04
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate?
The IUPAC name of 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate (CID 175165046) is 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate.
What is the SMILES notation for 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate?
The canonical SMILES for 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate is CN1C=CN(CCCS(=O)(=O)OS(=O)(=O)c2ccccc2)C1S.
What is the InChIKey of 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate?
The InChIKey is BOGVSYZPYZSRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S3/c1-14-9-10-15(13(14)21)8-5-11-22(16,17)20-23(18,19)12-6-3-2-4-7-12/h2-4,6-7,9-10,13,21H,5,8,11H2,1H3.
What are the key properties of 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate?
3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate has a molecular weight of 378.50 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-sulfanyl-2H-imidazol-1-yl)propylsulfonyl benzenesulfonate is sourced from PubChem (CID 175165046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).