4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one

C9H13NOS2 — CID 103073975

IUPAC4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one
SMILESC=C(CS)Cn1c(C)c(C)sc1=O
InChIInChI=1S/C9H13NOS2/c1-6(5-12)4-10-7(2)8(3)13-9(10)11/h12H,1,4-5H2,2-3H3
InChIKeyLAURITIXODCCPN-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.01
Rot. Bonds3

About 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one

4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one (PubChem CID 103073975) has the molecular formula C9H13NOS2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one
PubChem CID103073975
Molecular FormulaC9H13NOS2
Molecular Weight215.34 g/mol
Exact Mass215.04
IUPAC Name4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one
SMILESC=C(CS)Cn1c(C)c(C)sc1=O
InChIInChI=1S/C9H13NOS2/c1-6(5-12)4-10-7(2)8(3)13-9(10)11/h12H,1,4-5H2,2-3H3
InChIKeyLAURITIXODCCPN-UHFFFAOYSA-N
XLogP2.01
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.01
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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Related Compounds

3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 103065782
3-[2-[(cyclopropylamino)methyl]prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 103072428
ethyl 5-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-4-oxopentanoate
CID 103484760
3-[(2R)-3-amino-2-hydroxypropyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 126975122
4,5-dimethyl-3-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-one;hydrochloride
CID 119403331
3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide
CID 63312910
3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one
CID 63312859
N-(2-cyanoethyl)-2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-methylacetamide
CID 61406326
3-[3-(2-fluorophenyl)-2-oxopropyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 55204651
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63312478
3-[2-hydroxy-3-(methylamino)propyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63312953
3-(3-amino-2,2-dimethylpropyl)-4,5-dimethyl-1,3-thiazol-2-one
CID 131007584

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one?
The IUPAC name of 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one (CID 103073975) is 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one?
The canonical SMILES for 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one is C=C(CS)Cn1c(C)c(C)sc1=O.
What is the InChIKey of 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one?
The InChIKey is LAURITIXODCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS2/c1-6(5-12)4-10-7(2)8(3)13-9(10)11/h12H,1,4-5H2,2-3H3.
What are the key properties of 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one?
4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one has a molecular weight of 215.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]-1,3-thiazol-2-one is sourced from PubChem (CID 103073975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).