(4-methyl-1,3-oxazol-2-yl)methanethiol

C5H7NOS — CID 117186792

IUPAC(4-methyl-1,3-oxazol-2-yl)methanethiol
SMILESCc1coc(CS)n1
InChIInChI=1S/C5H7NOS/c1-4-2-7-5(3-8)6-4/h2,8H,3H2,1H3
InChIKeyYHRLMOAMJFDZHH-UHFFFAOYSA-N
MW129.18 g/mol
LogP1.41
Rot. Bonds1

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

(4-methyl-1,3-oxazol-2-yl)methanethiol (PubChem CID 117186792) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is (4-methyl-1,3-oxazol-2-yl)methanethiol.

Molecular Properties

Compound Name(4-methyl-1,3-oxazol-2-yl)methanethiol
PubChem CID117186792
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name(4-methyl-1,3-oxazol-2-yl)methanethiol
SMILESCc1coc(CS)n1
InChIInChI=1S/C5H7NOS/c1-4-2-7-5(3-8)6-4/h2,8H,3H2,1H3
InChIKeyYHRLMOAMJFDZHH-UHFFFAOYSA-N
XLogP1.41
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-oxazol-2-yl)methanethiol?
The IUPAC name of (4-methyl-1,3-oxazol-2-yl)methanethiol (CID 117186792) is (4-methyl-1,3-oxazol-2-yl)methanethiol.
What is the SMILES notation for (4-methyl-1,3-oxazol-2-yl)methanethiol?
The canonical SMILES for (4-methyl-1,3-oxazol-2-yl)methanethiol is Cc1coc(CS)n1.
What is the InChIKey of (4-methyl-1,3-oxazol-2-yl)methanethiol?
The InChIKey is YHRLMOAMJFDZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c1-4-2-7-5(3-8)6-4/h2,8H,3H2,1H3.
What are the key properties of (4-methyl-1,3-oxazol-2-yl)methanethiol?
(4-methyl-1,3-oxazol-2-yl)methanethiol has a molecular weight of 129.18 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-oxazol-2-yl)methanethiol is sourced from PubChem (CID 117186792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).