5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole

C15H17ClN2S — CID 113373715

IUPAC5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole
SMILESCn1c(CCl)cnc1SCc1ccc2c(c1)CCC2
InChIInChI=1S/C15H17ClN2S/c1-18-14(8-16)9-17-15(18)19-10-11-5-6-12-3-2-4-13(12)7-11/h5-7,9H,2-4,8,10H2,1H3
InChIKeyVXSQTZSJKRRRHW-UHFFFAOYSA-N
MW292.84 g/mol
LogP3.94
Rot. Bonds4

About 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole

5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole (PubChem CID 113373715) has the molecular formula C15H17ClN2S and a molecular weight of 292.84 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole
PubChem CID113373715
Molecular FormulaC15H17ClN2S
Molecular Weight292.84 g/mol
Exact Mass292.08
IUPAC Name5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole
SMILESCn1c(CCl)cnc1SCc1ccc2c(c1)CCC2
InChIInChI=1S/C15H17ClN2S/c1-18-14(8-16)9-17-15(18)19-10-11-5-6-12-3-2-4-13(12)7-11/h5-7,9H,2-4,8,10H2,1H3
InChIKeyVXSQTZSJKRRRHW-UHFFFAOYSA-N
XLogP3.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.84
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111536909
5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole
CID 113373719
5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole
CID 113373734
[2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66150688
5-(chloromethyl)-1-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]imidazole
CID 116628332
3-(chloromethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 121258439
3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole
CID 115398430
3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 11804968
[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66149405
5-(4-chlorobutyl)-2,3-dihydro-1H-indene
CID 64514679
5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene
CID 63499850
5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline
CID 43153045

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole?
The IUPAC name of 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole (CID 113373715) is 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole.
What is the SMILES notation for 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole?
The canonical SMILES for 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole is Cn1c(CCl)cnc1SCc1ccc2c(c1)CCC2.
What is the InChIKey of 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole?
The InChIKey is VXSQTZSJKRRRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S/c1-18-14(8-16)9-17-15(18)19-10-11-5-6-12-3-2-4-13(12)7-11/h5-7,9H,2-4,8,10H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole?
5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole has a molecular weight of 292.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole is sourced from PubChem (CID 113373715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).