5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione

C9H10N2O3S2 — CID 91167588

IUPAC5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)[nH]c2c1S(C)(=O)=O
InChIInChI=1S/C9H10N2O3S2/c1-14-6-4-3-5-7(11-9(15)10-5)8(6)16(2,12)13/h3-4H,1-2H3,(H2,10,11,15)
InChIKeyUBZBELJMUVEJNS-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.64
Rot. Bonds2

About 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione

5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione (PubChem CID 91167588) has the molecular formula C9H10N2O3S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione
PubChem CID91167588
Molecular FormulaC9H10N2O3S2
Molecular Weight258.32 g/mol
Exact Mass258.01
IUPAC Name5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)[nH]c2c1S(C)(=O)=O
InChIInChI=1S/C9H10N2O3S2/c1-14-6-4-3-5-7(11-9(15)10-5)8(6)16(2,12)13/h3-4H,1-2H3,(H2,10,11,15)
InChIKeyUBZBELJMUVEJNS-UHFFFAOYSA-N
XLogP1.64
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione
CID 141105957
2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate
CID 69416096
2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117438167
(3,6-dimethoxy-2-methylsulfonylphenyl)methanamine
CID 117365219
2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine
CID 117498779
2-(3-methoxy-2-methylsulfonylphenyl)ethanamine
CID 117330971
1-(3,6-dimethoxy-2-methylsulfonylphenyl)-2-(methylamino)ethanone
CID 117463599
(3-methoxy-2-methylsulfonylphenyl)methanesulfonyl chloride
CID 117481130
5-methoxy-2,3-dimethyl-1H-indol-4-amine
CID 84771527
O-[2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117412248
2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-N-methylethanamine
CID 117407280
2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117467276

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione (CID 91167588) is 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione is COc1ccc2[nH]c(=S)[nH]c2c1S(C)(=O)=O.
What is the InChIKey of 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is UBZBELJMUVEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S2/c1-14-6-4-3-5-7(11-9(15)10-5)8(6)16(2,12)13/h3-4H,1-2H3,(H2,10,11,15).
What are the key properties of 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione?
5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 258.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methylsulfonyl-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 91167588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).