4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one

C14H25NOS — CID 23552382

IUPAC4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one
SMILESCCCn1sc(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C14H25NOS/c1-8-9-15-12(16)10(13(2,3)4)11(17-15)14(5,6)7/h8-9H2,1-7H3
InChIKeyMGJRHVZVIAGSMQ-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.91
Rot. Bonds2

About 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one

4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one (PubChem CID 23552382) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one
PubChem CID23552382
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one
SMILESCCCn1sc(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C14H25NOS/c1-8-9-15-12(16)10(13(2,3)4)11(17-15)14(5,6)7/h8-9H2,1-7H3
InChIKeyMGJRHVZVIAGSMQ-UHFFFAOYSA-N
XLogP3.91
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one
CID 20773117
1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one
CID 20871978
1-Butyl-3,4-ditert-butylpyrrole-2,5-dione
CID 20871982
2-Butyl-4,5-ditert-butyl-1,2-thiazol-3-one
CID 21060921
3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one
CID 23592086
3,4-Ditert-butyl-1-methylpyrrole-2,5-dione
CID 23592089
4-tert-butyl-1-methyl-3-propan-2-yl-2H-pyrrol-5-one
CID 58717234
1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one
CID 58874429
3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one
CID 59105256
4,5-Ditert-butyl-2-methyl-1,2-thiazol-3-one
CID 59123901
4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one
CID 59598424
1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one
CID 89359802

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one?
The IUPAC name of 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one (CID 23552382) is 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one.
What is the SMILES notation for 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one?
The canonical SMILES for 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one is CCCn1sc(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one?
The InChIKey is MGJRHVZVIAGSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-8-9-15-12(16)10(13(2,3)4)11(17-15)14(5,6)7/h8-9H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one?
4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one has a molecular weight of 255.43 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-propyl-1,2-thiazol-3-one is sourced from PubChem (CID 23552382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).