5-pentylsulfanyl-1H-imidazole

C8H14N2S — CID 19921749

IUPAC5-pentylsulfanyl-1H-imidazole
SMILESCCCCCSc1cnc[nH]1
InChIInChI=1S/C8H14N2S/c1-2-3-4-5-11-8-6-9-7-10-8/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyAQTSCACTNDMDAW-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.69
Rot. Bonds5

About 5-pentylsulfanyl-1H-imidazole

5-pentylsulfanyl-1H-imidazole (PubChem CID 19921749) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 5-pentylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name5-pentylsulfanyl-1H-imidazole
PubChem CID19921749
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name5-pentylsulfanyl-1H-imidazole
SMILESCCCCCSc1cnc[nH]1
InChIInChI=1S/C8H14N2S/c1-2-3-4-5-11-8-6-9-7-10-8/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyAQTSCACTNDMDAW-UHFFFAOYSA-N
XLogP2.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-1H-imidazole
CID 14225142
5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
4-hexylsulfanyl-2H-triazole
CID 54481011
N,N-dipentyl-1H-imidazole-5-carboxamide
CID 25129631
5-pentyl-1H-pyrimidin-6-one
CID 67435856
4-octadecylsulfanylpyridine
CID 177449547
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
6-octylsulfanyl-1,2,4-triazine
CID 70269580
5-octan-3-yl-1H-imidazole
CID 57097336
5-(5-methylundecan-5-yl)-1H-imidazole
CID 166683864
5-(2-methyloctan-2-yl)-1H-imidazole
CID 137457027
6-dodecylsulfanyl-7H-purine
CID 3778984

Frequently Asked Questions

What is the IUPAC name of 5-pentylsulfanyl-1H-imidazole?
The IUPAC name of 5-pentylsulfanyl-1H-imidazole (CID 19921749) is 5-pentylsulfanyl-1H-imidazole.
What is the SMILES notation for 5-pentylsulfanyl-1H-imidazole?
The canonical SMILES for 5-pentylsulfanyl-1H-imidazole is CCCCCSc1cnc[nH]1.
What is the InChIKey of 5-pentylsulfanyl-1H-imidazole?
The InChIKey is AQTSCACTNDMDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-2-3-4-5-11-8-6-9-7-10-8/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 5-pentylsulfanyl-1H-imidazole?
5-pentylsulfanyl-1H-imidazole has a molecular weight of 170.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylsulfanyl-1H-imidazole is sourced from PubChem (CID 19921749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).