4-(1,3-thiazol-3-ium-3-ylmethyl)phenol

C10H10NOS+ — CID 139746149

IUPAC4-(1,3-thiazol-3-ium-3-ylmethyl)phenol
SMILESOc1ccc(C[n+]2ccsc2)cc1
InChIInChI=1S/C10H9NOS/c12-10-3-1-9(2-4-10)7-11-5-6-13-8-11/h1-6,8H,7H2/p+1
InChIKeyRLOYEUDUUJPSQN-UHFFFAOYSA-O
MW192.26 g/mol
LogP1.79
Rot. Bonds2

About 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol

4-(1,3-thiazol-3-ium-3-ylmethyl)phenol (PubChem CID 139746149) has the molecular formula C10H10NOS+ and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol.

Molecular Properties

Compound Name4-(1,3-thiazol-3-ium-3-ylmethyl)phenol
PubChem CID139746149
Molecular FormulaC10H10NOS+
Molecular Weight192.26 g/mol
Exact Mass192.05
IUPAC Name4-(1,3-thiazol-3-ium-3-ylmethyl)phenol
SMILESOc1ccc(C[n+]2ccsc2)cc1
InChIInChI=1S/C10H9NOS/c12-10-3-1-9(2-4-10)7-11-5-6-13-8-11/h1-6,8H,7H2/p+1
InChIKeyRLOYEUDUUJPSQN-UHFFFAOYSA-O
XLogP1.79
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.79
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-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 139692847
2-(4-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924124
2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924544
1-(2-tetradecoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
CID 19923435
2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925333
4-[(4-hydroxyphenyl)methyl]phenol
CID 12111
N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924178
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
1-(4-pentylphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanol bromide
CID 140985663
4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium
CID 102048437
2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924417
magnesium;4-ethylphenol;hydride
CID 174425334

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol?
The IUPAC name of 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol (CID 139746149) is 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol.
What is the SMILES notation for 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol?
The canonical SMILES for 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol is Oc1ccc(C[n+]2ccsc2)cc1.
What is the InChIKey of 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol?
The InChIKey is RLOYEUDUUJPSQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9NOS/c12-10-3-1-9(2-4-10)7-11-5-6-13-8-11/h1-6,8H,7H2/p+1.
What are the key properties of 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol?
4-(1,3-thiazol-3-ium-3-ylmethyl)phenol has a molecular weight of 192.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-3-ium-3-ylmethyl)phenol is sourced from PubChem (CID 139746149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).