[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol

C13H16N2OS — CID 87662551

IUPAC[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol
SMILESSCc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C13H16N2OS/c17-9-11-3-5-13(6-4-11)16-7-1-2-12-8-14-10-15-12/h3-6,8,10,17H,1-2,7,9H2,(H,14,15)
InChIKeyXHSZFCNVCJAZGH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.85
Rot. Bonds6

About [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol

[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol (PubChem CID 87662551) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol
PubChem CID87662551
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol
SMILESSCc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C13H16N2OS/c17-9-11-3-5-13(6-4-11)16-7-1-2-12-8-14-10-15-12/h3-6,8,10,17H,1-2,7,9H2,(H,14,15)
InChIKeyXHSZFCNVCJAZGH-UHFFFAOYSA-N
XLogP2.85
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde
CID 21193608
5-[2-(4-propylphenoxy)ethyl]-1H-imidazole
CID 10376572
5-[2-(4-methylphenoxy)ethyl]-1H-imidazole
CID 10536116
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]imidazole
CID 21193484
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-phenylethanone
CID 10567715
4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
CID 69022253
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 10828008
3-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 21193526
5-[3-(2-phenoxyphenoxy)propyl]-1H-imidazole
CID 67692655
5-[2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 91318795
5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]propyl]-1H-imidazole
CID 10828898
5-[6-[6-(1H-imidazol-5-yl)hexoxy]hexyl]-1H-imidazole
CID 69024759

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol?
The IUPAC name of [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol (CID 87662551) is [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol.
What is the SMILES notation for [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol?
The canonical SMILES for [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol is SCc1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol?
The InChIKey is XHSZFCNVCJAZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c17-9-11-3-5-13(6-4-11)16-7-1-2-12-8-14-10-15-12/h3-6,8,10,17H,1-2,7,9H2,(H,14,15).
What are the key properties of [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol?
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol has a molecular weight of 248.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol is sourced from PubChem (CID 87662551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).