phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol

C13H16NOS+ — CID 54306339

IUPACphenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol
SMILESCc1sc(C(O)c2ccccc2)[n+](C)c1C
InChIInChI=1S/C13H16NOS/c1-9-10(2)16-13(14(9)3)12(15)11-7-5-4-6-8-11/h4-8,12,15H,1-3H3/q+1
InChIKeySHUCZHRTERFVSD-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.27
Rot. Bonds2

About phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol

phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol (PubChem CID 54306339) has the molecular formula C13H16NOS+ and a molecular weight of 234.34 g/mol. Its IUPAC name is phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol.

Molecular Properties

Compound Namephenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol
PubChem CID54306339
Molecular FormulaC13H16NOS+
Molecular Weight234.34 g/mol
Exact Mass234.09
IUPAC Namephenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol
SMILESCc1sc(C(O)c2ccccc2)[n+](C)c1C
InChIInChI=1S/C13H16NOS/c1-9-10(2)16-13(14(9)3)12(15)11-7-5-4-6-8-11/h4-8,12,15H,1-3H3/q+1
InChIKeySHUCZHRTERFVSD-UHFFFAOYSA-N
XLogP2.27
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol
CID 10363024
(4-chloro-3,5-dimethylthiophen-2-yl)-phenylmethanol
CID 121226317
trimethyl-[naphthalen-2-yl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methoxy]silane
CID 102181888
(2,3,4,5,6-pentamethylphenyl)-phenylmethanol
CID 2803280
(R)-[2-[(S)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542463
(3-fluoro-4-methoxy-5-methylthiophen-2-yl)-phenylmethanol
CID 121226419
(2,5-dichlorothiophen-3-yl)-phenylmethanol
CID 61082614
(S)-[3-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542470
2-[hydroxy(phenyl)methyl]-3-methylphenol
CID 54494463
(2,5-dimethylthiophen-3-yl)-(4-phenylphenyl)methanol
CID 65453801
(4-methyl-1,3-thiazol-2-yl)-phenylmethanol
CID 55201426
(1S)-1-phenylethanol
CID 157125626

Frequently Asked Questions

What is the IUPAC name of phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol?
The IUPAC name of phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol (CID 54306339) is phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol.
What is the SMILES notation for phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol?
The canonical SMILES for phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol is Cc1sc(C(O)c2ccccc2)[n+](C)c1C.
What is the InChIKey of phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol?
The InChIKey is SHUCZHRTERFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NOS/c1-9-10(2)16-13(14(9)3)12(15)11-7-5-4-6-8-11/h4-8,12,15H,1-3H3/q+1.
What are the key properties of phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol?
phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol has a molecular weight of 234.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol is sourced from PubChem (CID 54306339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).