2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one

C14H23NOS — CID 135075591

IUPAC2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCC(C)Cc1ncc(C(=O)C(C)C(C)(C)C)s1
InChIInChI=1S/C14H23NOS/c1-9(2)7-12-15-8-11(17-12)13(16)10(3)14(4,5)6/h8-10H,7H2,1-6H3
InChIKeyPMKAMYZAVPPKLG-UHFFFAOYSA-N
MW253.41 g/mol
LogP4.21
Rot. Bonds4

About 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one

2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 135075591) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID135075591
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCC(C)Cc1ncc(C(=O)C(C)C(C)(C)C)s1
InChIInChI=1S/C14H23NOS/c1-9(2)7-12-15-8-11(17-12)13(16)10(3)14(4,5)6/h8-10H,7H2,1-6H3
InChIKeyPMKAMYZAVPPKLG-UHFFFAOYSA-N
XLogP4.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one (CID 135075591) is 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one is CC(C)Cc1ncc(C(=O)C(C)C(C)(C)C)s1.
What is the InChIKey of 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is PMKAMYZAVPPKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-9(2)7-12-15-8-11(17-12)13(16)10(3)14(4,5)6/h8-10H,7H2,1-6H3.
What are the key properties of 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one?
2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 253.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-[2-(2-methylpropyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 135075591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).