1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride

C6H10Cl2N2S — CID 67670241

IUPAC1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride
SMILESCCSC(Cl)n1ccnc1.Cl
InChIInChI=1S/C6H9ClN2S.ClH/c1-2-10-6(7)9-4-3-8-5-9;/h3-6H,2H2,1H3;1H
InChIKeyGTJIQVOCMOVUGL-UHFFFAOYSA-N
MW213.13 g/mol
LogP2.75
Rot. Bonds3

About 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride

1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride (PubChem CID 67670241) has the molecular formula C6H10Cl2N2S and a molecular weight of 213.13 g/mol. Its IUPAC name is 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride
PubChem CID67670241
Molecular FormulaC6H10Cl2N2S
Molecular Weight213.13 g/mol
Exact Mass211.99
IUPAC Name1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride
SMILESCCSC(Cl)n1ccnc1.Cl
InChIInChI=1S/C6H9ClN2S.ClH/c1-2-10-6(7)9-4-3-8-5-9;/h3-6H,2H2,1H3;1H
InChIKeyGTJIQVOCMOVUGL-UHFFFAOYSA-N
XLogP2.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.13
LogP ≤ 52.75
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-(1-chloroethyl)imidazole
CID 22400425
1-pent-1-en-3-ylimidazole;hydrochloride
CID 175258321
1-(3-ethylpentan-2-yl)imidazole
CID 174620112
6-(1-imidazol-1-ylpropyl)-1,3,5-triazine-2,4-diamine
CID 22022641
1-docosan-5-ylimidazole
CID 135305816
1-heptan-3-ylimidazole;hydrobromide
CID 174803482
1-imidazol-1-ylbutane-1-thiol
CID 135238655
1-hexan-3-ylimidazole
CID 54145075
1-octadecan-4-ylimidazole
CID 174516132
fluoromethane;1-heptan-2-ylimidazole
CID 174715360
ethane;methane;1-propan-2-ylimidazole
CID 159501500
1-imidazol-1-ylethanol
CID 18366448

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride?
The IUPAC name of 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride (CID 67670241) is 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride is CCSC(Cl)n1ccnc1.Cl.
What is the InChIKey of 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride?
The InChIKey is GTJIQVOCMOVUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S.ClH/c1-2-10-6(7)9-4-3-8-5-9;/h3-6H,2H2,1H3;1H.
What are the key properties of 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride?
1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride has a molecular weight of 213.13 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(ethylsulfanyl)methyl]imidazole;hydrochloride is sourced from PubChem (CID 67670241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).