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

C8H15NOS — CID 20625979

IUPAC2-(3-methylbutyl)-1,2-thiazolidin-3-one
SMILESCC(C)CCN1SCCC1=O
InChIInChI=1S/C8H15NOS/c1-7(2)3-5-9-8(10)4-6-11-9/h7H,3-6H2,1-2H3
InChIKeyRSQLLEDIVBBDSC-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.91
Rot. Bonds3

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

2-(3-methylbutyl)-1,2-thiazolidin-3-one (PubChem CID 20625979) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,2-thiazolidin-3-one
PubChem CID20625979
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name2-(3-methylbutyl)-1,2-thiazolidin-3-one
SMILESCC(C)CCN1SCCC1=O
InChIInChI=1S/C8H15NOS/c1-7(2)3-5-9-8(10)4-6-11-9/h7H,3-6H2,1-2H3
InChIKeyRSQLLEDIVBBDSC-UHFFFAOYSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1,2-thiazolidin-3-one?
The IUPAC name of 2-(3-methylbutyl)-1,2-thiazolidin-3-one (CID 20625979) is 2-(3-methylbutyl)-1,2-thiazolidin-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-1,2-thiazolidin-3-one?
The canonical SMILES for 2-(3-methylbutyl)-1,2-thiazolidin-3-one is CC(C)CCN1SCCC1=O.
What is the InChIKey of 2-(3-methylbutyl)-1,2-thiazolidin-3-one?
The InChIKey is RSQLLEDIVBBDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-7(2)3-5-9-8(10)4-6-11-9/h7H,3-6H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-1,2-thiazolidin-3-one?
2-(3-methylbutyl)-1,2-thiazolidin-3-one has a molecular weight of 173.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,2-thiazolidin-3-one is sourced from PubChem (CID 20625979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).