1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol

C13H16N2OS — CID 112680041

IUPAC1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol
SMILESCCC(O)c1ccccc1Sc1nccn1C
InChIInChI=1S/C13H16N2OS/c1-3-11(16)10-6-4-5-7-12(10)17-13-14-8-9-15(13)2/h4-9,11,16H,3H2,1-2H3
InChIKeyZKYKCMXIHVRSSV-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.01
Rot. Bonds4

About 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol

1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol (PubChem CID 112680041) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol
PubChem CID112680041
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol
SMILESCCC(O)c1ccccc1Sc1nccn1C
InChIInChI=1S/C13H16N2OS/c1-3-11(16)10-6-4-5-7-12(10)17-13-14-8-9-15(13)2/h4-9,11,16H,3H2,1-2H3
InChIKeyZKYKCMXIHVRSSV-UHFFFAOYSA-N
XLogP3.01
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-amine
CID 112678538
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-ol
CID 112680054
(1S)-1-(2-phenylsulfanylphenyl)propan-1-ol
CID 103960694
(1R)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-1-ol
CID 103960726
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
CID 94830596
2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 103960747
2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 114888741
(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
CID 103960769
(1S)-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]propan-1-ol
CID 103960715
(1R)-1-[2-(4-tert-butylphenyl)sulfanylphenyl]propan-1-ol
CID 103960748
(1R)-1-[4-(1-methylimidazol-2-yl)sulfanylphenyl]ethanol
CID 78951902

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol (CID 112680041) is 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol is CCC(O)c1ccccc1Sc1nccn1C.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol?
The InChIKey is ZKYKCMXIHVRSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-11(16)10-6-4-5-7-12(10)17-13-14-8-9-15(13)2/h4-9,11,16H,3H2,1-2H3.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol?
1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol has a molecular weight of 248.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol is sourced from PubChem (CID 112680041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).