2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride

C11H14Cl2N2S — CID 2806609

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESCC1C[NH+]=C(SCc2ccc(Cl)cc2)N1.[Cl-]
InChIInChI=1S/C11H13ClN2S.ClH/c1-8-6-13-11(14-8)15-7-9-2-4-10(12)5-3-9;/h2-5,8H,6-7H2,1H3,(H,13,14);1H
InChIKeyXTONXYSPLUVPOY-UHFFFAOYSA-N
MW277.22 g/mol
LogP-1.99
Rot. Bonds2

About 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride

2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride (PubChem CID 2806609) has the molecular formula C11H14Cl2N2S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride
PubChem CID2806609
Molecular FormulaC11H14Cl2N2S
Molecular Weight277.22 g/mol
Exact Mass276.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESCC1C[NH+]=C(SCc2ccc(Cl)cc2)N1.[Cl-]
InChIInChI=1S/C11H13ClN2S.ClH/c1-8-6-13-11(14-8)15-7-9-2-4-10(12)5-3-9;/h2-5,8H,6-7H2,1H3,(H,13,14);1H
InChIKeyXTONXYSPLUVPOY-UHFFFAOYSA-N
XLogP-1.99
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2936217
2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 724187
2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 409779
2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 2806596
3-Chlorobenzyl 1,4,5,6-tetrahydro-2-pyrimidinyl sulfide
CID 9549733
2-{[(3-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 23685
2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride
CID 2806595
2-Imidazoline, 2-((m-chlorobenzyl)thio)-, monohydrobromide
CID 23684
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide
CID 2804272
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738
2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 5351706

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride (CID 2806609) is 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride is CC1C[NH+]=C(SCc2ccc(Cl)cc2)N1.[Cl-].
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The InChIKey is XTONXYSPLUVPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S.ClH/c1-8-6-13-11(14-8)15-7-9-2-4-10(12)5-3-9;/h2-5,8H,6-7H2,1H3,(H,13,14);1H.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride?
2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride has a molecular weight of 277.22 g/mol, XLogP of -1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride is sourced from PubChem (CID 2806609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).