4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one

C8H11NOS2 — CID 103073947

IUPAC4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one
SMILESC=C(CS)Cn1c(C)csc1=O
InChIInChI=1S/C8H11NOS2/c1-6(4-11)3-9-7(2)5-12-8(9)10/h5,11H,1,3-4H2,2H3
InChIKeyXJAHLVBGJJBTCX-UHFFFAOYSA-N
MW201.32 g/mol
LogP1.70
Rot. Bonds3

About 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one

4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one (PubChem CID 103073947) has the molecular formula C8H11NOS2 and a molecular weight of 201.32 g/mol. Its IUPAC name is 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one
PubChem CID103073947
Molecular FormulaC8H11NOS2
Molecular Weight201.32 g/mol
Exact Mass201.03
IUPAC Name4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one
SMILESC=C(CS)Cn1c(C)csc1=O
InChIInChI=1S/C8H11NOS2/c1-6(4-11)3-9-7(2)5-12-8(9)10/h5,11H,1,3-4H2,2H3
InChIKeyXJAHLVBGJJBTCX-UHFFFAOYSA-N
XLogP1.70
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one (CID 103073947) is 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one is C=C(CS)Cn1c(C)csc1=O.
What is the InChIKey of 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one?
The InChIKey is XJAHLVBGJJBTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS2/c1-6(4-11)3-9-7(2)5-12-8(9)10/h5,11H,1,3-4H2,2H3.
What are the key properties of 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one?
4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one has a molecular weight of 201.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one is sourced from PubChem (CID 103073947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).