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

C10H12ClN2S+ — CID 3788264

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium
SMILESClc1ccccc1CSC1=[NH+]CCN1
InChIInChI=1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)/p+1
InChIKeyMRKZZXDCOQKXGF-UHFFFAOYSA-O
MW227.74 g/mol
LogP0.61
Rot. Bonds2

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

2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 3788264) has the molecular formula C10H12ClN2S+ and a molecular weight of 227.74 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium
PubChem CID3788264
Molecular FormulaC10H12ClN2S+
Molecular Weight227.74 g/mol
Exact Mass227.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium
SMILESClc1ccccc1CSC1=[NH+]CCN1
InChIInChI=1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)/p+1
InChIKeyMRKZZXDCOQKXGF-UHFFFAOYSA-O
XLogP0.61
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carbonitrile
CID 107060790
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
[5-[(2-chlorophenyl)methylsulfanyl]thiophen-2-yl]methanol
CID 107365409
5-[(2-chlorophenyl)methylsulfanyl]thiophene-2-carbaldehyde
CID 103290693
2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride
CID 90470457
[3-[(2-chlorophenyl)methylsulfanyl]-4-pyridinyl]methanamine
CID 103288916
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole
CID 176535849
(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 103289465
2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 19205052

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium (CID 3788264) is 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium is Clc1ccccc1CSC1=[NH+]CCN1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is MRKZZXDCOQKXGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)/p+1.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium?
2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 227.74 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 3788264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).