5-(chloromethyl)-2-propylsulfanyl-1H-imidazole

C7H11ClN2S — CID 86748913

IUPAC5-(chloromethyl)-2-propylsulfanyl-1H-imidazole
SMILESCCCSc1ncc(CCl)[nH]1
InChIInChI=1S/C7H11ClN2S/c1-2-3-11-7-9-5-6(4-8)10-7/h5H,2-4H2,1H3,(H,9,10)
InChIKeyCKLMWHXIHOINEJ-UHFFFAOYSA-N
MW190.70 g/mol
LogP2.65
Rot. Bonds4

About 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole

5-(chloromethyl)-2-propylsulfanyl-1H-imidazole (PubChem CID 86748913) has the molecular formula C7H11ClN2S and a molecular weight of 190.70 g/mol. Its IUPAC name is 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-propylsulfanyl-1H-imidazole
PubChem CID86748913
Molecular FormulaC7H11ClN2S
Molecular Weight190.70 g/mol
Exact Mass190.03
IUPAC Name5-(chloromethyl)-2-propylsulfanyl-1H-imidazole
SMILESCCCSc1ncc(CCl)[nH]1
InChIInChI=1S/C7H11ClN2S/c1-2-3-11-7-9-5-6(4-8)10-7/h5H,2-4H2,1H3,(H,9,10)
InChIKeyCKLMWHXIHOINEJ-UHFFFAOYSA-N
XLogP2.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.70
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-propylsulfanylpyridin-2-amine
CID 23438752
(2R)-1-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propan-2-ol
CID 100726062
5-ethyl-2-prop-2-ynylsulfanyl-1H-imidazole
CID 130695722
propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate
CID 166402293
2-[5-(chloromethyl)-1H-imidazol-2-yl]-5-methylpyridine
CID 131098050
5-(chloromethyl)-3-propyl-1H-pyrazole
CID 103027301
N,N-dichloro-2-propylsulfanylpyrimidin-5-amine
CID 90258044
(1S)-1-(5-propylsulfanyl-2-pyridinyl)ethanol
CID 83128388
5-propylsulfanylpyrimidin-2-amine
CID 119083338
2-propylsulfanylpyrimidine
CID 19027205
6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135453711
2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid
CID 173388857

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole?
The IUPAC name of 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole (CID 86748913) is 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole.
What is the SMILES notation for 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole?
The canonical SMILES for 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole is CCCSc1ncc(CCl)[nH]1.
What is the InChIKey of 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole?
The InChIKey is CKLMWHXIHOINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S/c1-2-3-11-7-9-5-6(4-8)10-7/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole?
5-(chloromethyl)-2-propylsulfanyl-1H-imidazole has a molecular weight of 190.70 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-propylsulfanyl-1H-imidazole is sourced from PubChem (CID 86748913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).