3-methylsulfanyl-2H-1,3-thiazole 1-oxide

C4H7NOS2 — CID 154390904

IUPAC3-methylsulfanyl-2H-1,3-thiazole 1-oxide
SMILESCSN1C=CS(=O)C1
InChIInChI=1S/C4H7NOS2/c1-7-5-2-3-8(6)4-5/h2-3H,4H2,1H3
InChIKeyJIBDHZXEYPHYBU-UHFFFAOYSA-N
MW149.24 g/mol
LogP0.76
Rot. Bonds1

About 3-methylsulfanyl-2H-1,3-thiazole 1-oxide

3-methylsulfanyl-2H-1,3-thiazole 1-oxide (PubChem CID 154390904) has the molecular formula C4H7NOS2 and a molecular weight of 149.24 g/mol. Its IUPAC name is 3-methylsulfanyl-2H-1,3-thiazole 1-oxide.

Molecular Properties

Compound Name3-methylsulfanyl-2H-1,3-thiazole 1-oxide
PubChem CID154390904
Molecular FormulaC4H7NOS2
Molecular Weight149.24 g/mol
Exact Mass149.00
IUPAC Name3-methylsulfanyl-2H-1,3-thiazole 1-oxide
SMILESCSN1C=CS(=O)C1
InChIInChI=1S/C4H7NOS2/c1-7-5-2-3-8(6)4-5/h2-3H,4H2,1H3
InChIKeyJIBDHZXEYPHYBU-UHFFFAOYSA-N
XLogP0.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2H-1,3-thiazole 1-oxide?
The IUPAC name of 3-methylsulfanyl-2H-1,3-thiazole 1-oxide (CID 154390904) is 3-methylsulfanyl-2H-1,3-thiazole 1-oxide.
What is the SMILES notation for 3-methylsulfanyl-2H-1,3-thiazole 1-oxide?
The canonical SMILES for 3-methylsulfanyl-2H-1,3-thiazole 1-oxide is CSN1C=CS(=O)C1.
What is the InChIKey of 3-methylsulfanyl-2H-1,3-thiazole 1-oxide?
The InChIKey is JIBDHZXEYPHYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS2/c1-7-5-2-3-8(6)4-5/h2-3H,4H2,1H3.
What are the key properties of 3-methylsulfanyl-2H-1,3-thiazole 1-oxide?
3-methylsulfanyl-2H-1,3-thiazole 1-oxide has a molecular weight of 149.24 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2H-1,3-thiazole 1-oxide is sourced from PubChem (CID 154390904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).