2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone

C6H7NOS2 — CID 126971676

IUPAC2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone
SMILESCSCC(=O)c1cscn1
InChIInChI=1S/C6H7NOS2/c1-9-3-6(8)5-2-10-4-7-5/h2,4H,3H2,1H3
InChIKeyTXTWTHVNBKRPIO-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.69
Rot. Bonds3

About 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone

2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone (PubChem CID 126971676) has the molecular formula C6H7NOS2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone
PubChem CID126971676
Molecular FormulaC6H7NOS2
Molecular Weight173.26 g/mol
Exact Mass173.00
IUPAC Name2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone
SMILESCSCC(=O)c1cscn1
InChIInChI=1S/C6H7NOS2/c1-9-3-6(8)5-2-10-4-7-5/h2,4H,3H2,1H3
InChIKeyTXTWTHVNBKRPIO-UHFFFAOYSA-N
XLogP1.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-(1,3-thiazol-4-yl)hexan-1-one
CID 83161536
5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one
CID 130478701
propyl 1,3-thiazole-4-carboxylate
CID 62038839
1,3-thiazole-4-carboxylic acid bromide
CID 53314464
N-methyl-N-(4-methylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115636242
S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate
CID 23347854
2-oxo-2-(1,3-thiazol-4-yl)acetic acid
CID 13187915
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 175705206
2-hydroxy-1-(1,3-thiazol-4-yl)propan-1-one
CID 130672271
(3-amino-1,2,4-triazol-1-yl)-(1,3-thiazol-4-yl)methanone
CID 110485038
N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-thiazole-4-carboxamide
CID 107271732

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone?
The IUPAC name of 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone (CID 126971676) is 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone is CSCC(=O)c1cscn1.
What is the InChIKey of 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone?
The InChIKey is TXTWTHVNBKRPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS2/c1-9-3-6(8)5-2-10-4-7-5/h2,4H,3H2,1H3.
What are the key properties of 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone?
2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone has a molecular weight of 173.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 126971676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).