(1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol

C13H17N2OS+ — CID 817509

IUPAC(1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol
SMILESCn1cc[n+](C)c1SC[C@H](O)c1ccccc1
InChIInChI=1S/C13H17N2OS/c1-14-8-9-15(2)13(14)17-10-12(16)11-6-4-3-5-7-11/h3-9,12,16H,10H2,1-2H3/q+1/t12-/m0/s1
InChIKeyFNCILXYOAYNHKV-LBPRGKRZSA-N
MW249.36 g/mol
LogP1.68
Rot. Bonds4

About (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol

(1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol (PubChem CID 817509) has the molecular formula C13H17N2OS+ and a molecular weight of 249.36 g/mol. Its IUPAC name is (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol
PubChem CID817509
Molecular FormulaC13H17N2OS+
Molecular Weight249.36 g/mol
Exact Mass249.11
IUPAC Name(1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol
SMILESCn1cc[n+](C)c1SC[C@H](O)c1ccccc1
InChIInChI=1S/C13H17N2OS/c1-14-8-9-15(2)13(14)17-10-12(16)11-6-4-3-5-7-11/h3-9,12,16H,10H2,1-2H3/q+1/t12-/m0/s1
InChIKeyFNCILXYOAYNHKV-LBPRGKRZSA-N
XLogP1.68
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride
CID 15165872
2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanol
CID 122222813
2-(4-aminophenyl)sulfanyl-1-phenylethanol
CID 51062435
(1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol
CID 102111964
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
CID 94830596
S-(2-hydroxy-2-phenylethyl) ethanethioate
CID 54671680
1-(4-ethylphenyl)-2-phenylsulfanylethanol
CID 4786904
(1S,2R)-2-deuterio-1-phenylpropan-1-ol
CID 175690859
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanol
CID 60981441
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 110879295
3-(2-hydroxy-2-phenylethyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786246
2-methylsulfanyl-1-(4-phenylphenyl)ethanol
CID 15033009

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol?
The IUPAC name of (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol (CID 817509) is (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol.
What is the SMILES notation for (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol?
The canonical SMILES for (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol is Cn1cc[n+](C)c1SC[C@H](O)c1ccccc1.
What is the InChIKey of (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol?
The InChIKey is FNCILXYOAYNHKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N2OS/c1-14-8-9-15(2)13(14)17-10-12(16)11-6-4-3-5-7-11/h3-9,12,16H,10H2,1-2H3/q+1/t12-/m0/s1.
What are the key properties of (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol?
(1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol has a molecular weight of 249.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol is sourced from PubChem (CID 817509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).