(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol

C6H9NOS — CID 2507881

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
SMILESCc1noc(C)c1CS
InChIInChI=1S/C6H9NOS/c1-4-6(3-9)5(2)8-7-4/h9H,3H2,1-2H3
InChIKeyXWMCJLFTATZHEX-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.72
Rot. Bonds1

About (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol

(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol (PubChem CID 2507881) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
PubChem CID2507881
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
SMILESCc1noc(C)c1CS
InChIInChI=1S/C6H9NOS/c1-4-6(3-9)5(2)8-7-4/h9H,3H2,1-2H3
InChIKeyXWMCJLFTATZHEX-UHFFFAOYSA-N
XLogP1.72
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.72
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

4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
CID 22500933
4-(3,3-dimethylbutyl)-3,5-dimethyl-1,2-oxazole
CID 59539646
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropan-1-amine
CID 23006357
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyrazin-2-amine
CID 106678730
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
CID 78989893
4-(2,2-dimethylpropylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 21060320
(3,5-dimethyl-1,2-oxazol-4-yl)methylcyanamide
CID 79242568
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-methylpropane-1,2-diamine
CID 82398747
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
CID 60887968
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethanol
CID 28833064
4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole
CID 122240209

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol (CID 2507881) is (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol is Cc1noc(C)c1CS.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol?
The InChIKey is XWMCJLFTATZHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-4-6(3-9)5(2)8-7-4/h9H,3H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol?
(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol has a molecular weight of 143.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methanethiol is sourced from PubChem (CID 2507881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).