1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole

C16H21ClN2S — CID 23311306

IUPAC1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole
SMILESCC(C)(C)c1ccc(SCC(Cl)Cn2ccnc2)cc1
InChIInChI=1S/C16H21ClN2S/c1-16(2,3)13-4-6-15(7-5-13)20-11-14(17)10-19-9-8-18-12-19/h4-9,12,14H,10-11H2,1-3H3
InChIKeyZHKBDUQKUZQFHA-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.58
Rot. Bonds5

About 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole

1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole (PubChem CID 23311306) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole
PubChem CID23311306
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole
SMILESCC(C)(C)c1ccc(SCC(Cl)Cn2ccnc2)cc1
InChIInChI=1S/C16H21ClN2S/c1-16(2,3)13-4-6-15(7-5-13)20-11-14(17)10-19-9-8-18-12-19/h4-9,12,14H,10-11H2,1-3H3
InChIKeyZHKBDUQKUZQFHA-UHFFFAOYSA-N
XLogP4.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.58
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

N-[1-(4-tert-butylphenyl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43749787
1-[2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylsulfanylpropyl]imidazole
CID 21423798
1-[3-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523
1-[2-(4-tert-butylphenyl)-4-(4-fluorophenoxy)butyl]imidazole
CID 170562612
1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole
CID 13320315
1-(2-chloro-2-naphthalen-2-ylethyl)imidazole
CID 12698973
1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]imidazole
CID 58624286
1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54183538
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94020442
1-[2-(4-tert-butylphenyl)sulfanyl-4-(4-fluorophenyl)-2-methylbutyl]imidazole
CID 22762948

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole?
The IUPAC name of 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole (CID 23311306) is 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole is CC(C)(C)c1ccc(SCC(Cl)Cn2ccnc2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole?
The InChIKey is ZHKBDUQKUZQFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-16(2,3)13-4-6-15(7-5-13)20-11-14(17)10-19-9-8-18-12-19/h4-9,12,14H,10-11H2,1-3H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole?
1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole has a molecular weight of 308.88 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole is sourced from PubChem (CID 23311306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).