2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol

C15H20N2S — CID 116879331

IUPAC2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol
SMILESCc1ccc(C(C)C)cc1-c1cnc(CCS)[nH]1
InChIInChI=1S/C15H20N2S/c1-10(2)12-5-4-11(3)13(8-12)14-9-16-15(17-14)6-7-18/h4-5,8-10,18H,6-7H2,1-3H3,(H,16,17)
InChIKeyHUGOLXYXYZJSLR-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.98
Rot. Bonds4

About 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol

2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol (PubChem CID 116879331) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol
PubChem CID116879331
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol
SMILESCc1ccc(C(C)C)cc1-c1cnc(CCS)[nH]1
InChIInChI=1S/C15H20N2S/c1-10(2)12-5-4-11(3)13(8-12)14-9-16-15(17-14)6-7-18/h4-5,8-10,18H,6-7H2,1-3H3,(H,16,17)
InChIKeyHUGOLXYXYZJSLR-UHFFFAOYSA-N
XLogP3.98
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol?
The IUPAC name of 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol (CID 116879331) is 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol.
What is the SMILES notation for 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol?
The canonical SMILES for 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol is Cc1ccc(C(C)C)cc1-c1cnc(CCS)[nH]1.
What is the InChIKey of 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol?
The InChIKey is HUGOLXYXYZJSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-10(2)12-5-4-11(3)13(8-12)14-9-16-15(17-14)6-7-18/h4-5,8-10,18H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol?
2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol has a molecular weight of 260.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol is sourced from PubChem (CID 116879331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).