3-(3-methylbutyl)-1,3-thiazol-2-one

C8H13NOS — CID 115646869

IUPAC3-(3-methylbutyl)-1,3-thiazol-2-one
SMILESCC(C)CCn1ccsc1=O
InChIInChI=1S/C8H13NOS/c1-7(2)3-4-9-5-6-11-8(9)10/h5-7H,3-4H2,1-2H3
InChIKeyHLNIRCDWDUFFGK-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.96
Rot. Bonds3

About 3-(3-methylbutyl)-1,3-thiazol-2-one

3-(3-methylbutyl)-1,3-thiazol-2-one (PubChem CID 115646869) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is 3-(3-methylbutyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-1,3-thiazol-2-one
PubChem CID115646869
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC Name3-(3-methylbutyl)-1,3-thiazol-2-one
SMILESCC(C)CCn1ccsc1=O
InChIInChI=1S/C8H13NOS/c1-7(2)3-4-9-5-6-11-8(9)10/h5-7H,3-4H2,1-2H3
InChIKeyHLNIRCDWDUFFGK-UHFFFAOYSA-N
XLogP1.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Fluorobutyl)-1,3-thiazol-2-one
CID 126994849
3-(3,3,3-Trifluoro-2-methylpropyl)-1,3-thiazol-2-one
CID 130618967
3-Pentyl-1,3-thiazol-2-one
CID 13828890
4-Hydroxy-3-(3-methylbutyl)-1,3-thiazol-2-one
CID 123747379
CID 159520608
CID 159520608
Ethane;2-methylpropane;3-propan-2-yl-1,3-thiazol-2-one
CID 159650406
3-Propyl-1,3-thiazol-2-one
CID 13828888
3-Butyl-1,3-thiazol-2-one
CID 13828889
3-Hexyl-1,3-thiazol-2-one
CID 13828891
2-Methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile
CID 63312646
3-[2-(Bromomethyl)butyl]-1,3-thiazol-2-one
CID 64995377
3-[2-(Bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one
CID 65011925

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(3-methylbutyl)-1,3-thiazol-2-one (CID 115646869) is 3-(3-methylbutyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(3-methylbutyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(3-methylbutyl)-1,3-thiazol-2-one is CC(C)CCn1ccsc1=O.
What is the InChIKey of 3-(3-methylbutyl)-1,3-thiazol-2-one?
The InChIKey is HLNIRCDWDUFFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-7(2)3-4-9-5-6-11-8(9)10/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-1,3-thiazol-2-one?
3-(3-methylbutyl)-1,3-thiazol-2-one has a molecular weight of 171.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-1,3-thiazol-2-one is sourced from PubChem (CID 115646869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).