[5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol

C11H11NOS — CID 165479825

IUPAC[5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol
SMILESCc1ccccc1-c1cc(CS)no1
InChIInChI=1S/C11H11NOS/c1-8-4-2-3-5-10(8)11-6-9(7-14)12-13-11/h2-6,14H,7H2,1H3
InChIKeyALKPMASWALONSW-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.08
Rot. Bonds2

About [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol

[5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol (PubChem CID 165479825) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol
PubChem CID165479825
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name[5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol
SMILESCc1ccccc1-c1cc(CS)no1
InChIInChI=1S/C11H11NOS/c1-8-4-2-3-5-10(8)11-6-9(7-14)12-13-11/h2-6,14H,7H2,1H3
InChIKeyALKPMASWALONSW-UHFFFAOYSA-N
XLogP3.08
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol
CID 165473131
carbanide;holmium;5-(2-methylphenyl)-1,2-oxazole-3-carbaldehyde
CID 178138249
[5-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol
CID 165472079
[5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol
CID 82160263
[5-(2,5-dimethylphenyl)-1,2-oxazol-3-yl]methanamine
CID 28808393
3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole
CID 79017594
N,5-bis(2-methylphenyl)-1,2-oxazole-3-carboxamide
CID 52904677
3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole
CID 46785763
2-[3-(2-methylphenyl)-1,2-oxazol-5-yl]benzoic acid
CID 13125665
2,3-dimethyl-5-(2-methylphenyl)furan
CID 172731165
5-(2-methylphenyl)-1,2-oxazol-3-one
CID 19596684
3-methyl-5-(2-phenylphenyl)-1,2-oxazole
CID 123870011

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol?
The IUPAC name of [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol (CID 165479825) is [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol.
What is the SMILES notation for [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol?
The canonical SMILES for [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol is Cc1ccccc1-c1cc(CS)no1.
What is the InChIKey of [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol?
The InChIKey is ALKPMASWALONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-8-4-2-3-5-10(8)11-6-9(7-14)12-13-11/h2-6,14H,7H2,1H3.
What are the key properties of [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol?
[5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol has a molecular weight of 205.28 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol is sourced from PubChem (CID 165479825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).