1,2-oxazol-3-ylmethanethiol

C4H5NOS — CID 15646083

IUPAC1,2-oxazol-3-ylmethanethiol
SMILESSCc1ccon1
InChIInChI=1S/C4H5NOS/c7-3-4-1-2-6-5-4/h1-2,7H,3H2
InChIKeyGUJJKIYTFAFPSZ-UHFFFAOYSA-N
MW115.16 g/mol
LogP1.10
Rot. Bonds1

About 1,2-oxazol-3-ylmethanethiol

1,2-oxazol-3-ylmethanethiol (PubChem CID 15646083) has the molecular formula C4H5NOS and a molecular weight of 115.16 g/mol. Its IUPAC name is 1,2-oxazol-3-ylmethanethiol.

Molecular Properties

Compound Name1,2-oxazol-3-ylmethanethiol
PubChem CID15646083
Molecular FormulaC4H5NOS
Molecular Weight115.16 g/mol
Exact Mass115.01
IUPAC Name1,2-oxazol-3-ylmethanethiol
SMILESSCc1ccon1
InChIInChI=1S/C4H5NOS/c7-3-4-1-2-6-5-4/h1-2,7H,3H2
InChIKeyGUJJKIYTFAFPSZ-UHFFFAOYSA-N
XLogP1.10
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 51.10
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

CID 59269538
CID 59269538
3-(isocyanomethyl)-1,2-oxazole
CID 19784300
3-(3-fluoropropyl)-1,2-oxazole
CID 174850907
4-(1,2-oxazol-3-yl)butan-1-amine
CID 22024725
4-(1,2-oxazol-3-ylmethyl)phenol
CID 171846584
N,N-dimethyl-3-(1,2-oxazol-3-yl)propan-1-amine
CID 57052776
3-(2-ethoxyethyl)-1,2-oxazole
CID 67275455
2-methyl-3-(1,2-oxazol-3-yl)propanal
CID 126844127
N-methyl-N-(1,2-oxazol-3-ylmethyl)sulfamoyl chloride
CID 165491085
2,3,4,5,6-pentafluoro-N-(1,2-oxazol-3-ylmethyl)aniline
CID 81177136
N-(1,2-oxazol-3-ylmethyl)pentan-3-amine
CID 79002535
3-(propan-2-ylsulfonylmethyl)-1,2-oxazole
CID 20761928

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-3-ylmethanethiol?
The IUPAC name of 1,2-oxazol-3-ylmethanethiol (CID 15646083) is 1,2-oxazol-3-ylmethanethiol.
What is the SMILES notation for 1,2-oxazol-3-ylmethanethiol?
The canonical SMILES for 1,2-oxazol-3-ylmethanethiol is SCc1ccon1.
What is the InChIKey of 1,2-oxazol-3-ylmethanethiol?
The InChIKey is GUJJKIYTFAFPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NOS/c7-3-4-1-2-6-5-4/h1-2,7H,3H2.
What are the key properties of 1,2-oxazol-3-ylmethanethiol?
1,2-oxazol-3-ylmethanethiol has a molecular weight of 115.16 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-3-ylmethanethiol is sourced from PubChem (CID 15646083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).