3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one

C8H9NOS3 — CID 2740108

IUPAC3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1nccs1)SC
InChIInChI=1S/C8H9NOS3/c1-11-7(12-2)5-6(10)8-9-3-4-13-8/h3-5H,1-2H3
InChIKeyQNEGVDRBKNQPKJ-UHFFFAOYSA-N
MW231.37 g/mol
LogP2.89
Rot. Bonds4

About 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one

3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 2740108) has the molecular formula C8H9NOS3 and a molecular weight of 231.37 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID2740108
Molecular FormulaC8H9NOS3
Molecular Weight231.37 g/mol
Exact Mass230.98
IUPAC Name3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1nccs1)SC
InChIInChI=1S/C8H9NOS3/c1-11-7(12-2)5-6(10)8-9-3-4-13-8/h3-5H,1-2H3
InChIKeyQNEGVDRBKNQPKJ-UHFFFAOYSA-N
XLogP2.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 64993709
methyl N-methyl-1,3-thiazole-2-carboximidothioate
CID 18721450
CID 69459233
CID 69459233
potassium;hydride;1,3-thiazole-2-carboxylic acid
CID 174946287
(Z)-2-(1,3-thiazol-2-yl)but-2-enediamide
CID 134348804
1-(1,3-thiazol-2-yl)-2-(triphenyl-λ5-phosphanylidene)ethanone
CID 11728794
carbanide;1,3-thiazole-2-carbonylazanide;tungsten(2+)
CID 178117150
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 122635097
ethyl 3-(1,3-thiazol-2-yl)but-2-enoate
CID 171145623
2-chloro-1-(1,3-thiazol-2-yl)ethanone
CID 22498777
2-amino-3-methyl-1-(1,3-thiazol-2-yl)butan-1-one
CID 19810433
(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 10451600

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 2740108) is 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one is CSC(=CC(=O)c1nccs1)SC.
What is the InChIKey of 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is QNEGVDRBKNQPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS3/c1-11-7(12-2)5-6(10)8-9-3-4-13-8/h3-5H,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 231.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 2740108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).