1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone

C9H17NOS — CID 59050222

IUPAC1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone
SMILESCC(=O)[C@H]1CSC(C(C)(C)C)N1
InChIInChI=1S/C9H17NOS/c1-6(11)7-5-12-8(10-7)9(2,3)4/h7-8,10H,5H2,1-4H3/t7-,8?/m1/s1
InChIKeyCCNQHGKVNOBCMR-GVHYBUMESA-N
MW187.31 g/mol
LogP1.65
Rot. Bonds1

About 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone

1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone (PubChem CID 59050222) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone
PubChem CID59050222
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone
SMILESCC(=O)[C@H]1CSC(C(C)(C)C)N1
InChIInChI=1S/C9H17NOS/c1-6(11)7-5-12-8(10-7)9(2,3)4/h7-8,10H,5H2,1-4H3/t7-,8?/m1/s1
InChIKeyCCNQHGKVNOBCMR-GVHYBUMESA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 10921607
methyl (4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 11542981
2-tert-butyl-4-propan-2-yl-1,3-thiazolidine
CID 146228317
2,2-dimethylpropanal;methyl 2-amino-3-sulfanylpropanoate;methyl 2-tert-butyl-1,3-thiazolidine-4-carboxylate;hydrochloride
CID 161185157
1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone
CID 122535024
(2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 93078392
methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
CID 65171330
2-[2-(tert-butylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
CID 80500725
ethyl acetate;methanol;N-methylethanimine;1-(2-methyl-1,3-thiazolidin-4-yl)ethanone
CID 158248723
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 54758943
2-methyl-1,3-thiazolidine-4-carboxamide
CID 18505122
(4R)-1,3-thiazolidine-2,4-dicarboxylic acid
CID 2825749

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone?
The IUPAC name of 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone (CID 59050222) is 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone.
What is the SMILES notation for 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone?
The canonical SMILES for 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone is CC(=O)[C@H]1CSC(C(C)(C)C)N1.
What is the InChIKey of 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone?
The InChIKey is CCNQHGKVNOBCMR-GVHYBUMESA-N. The full InChI is InChI=1S/C9H17NOS/c1-6(11)7-5-12-8(10-7)9(2,3)4/h7-8,10H,5H2,1-4H3/t7-,8?/m1/s1.
What are the key properties of 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone?
1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone has a molecular weight of 187.31 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-tert-butyl-1,3-thiazolidin-4-yl]ethanone is sourced from PubChem (CID 59050222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).