(2S)-2-propan-2-ylthiolan-3-one

C7H12OS — CID 22859542

IUPAC(2S)-2-propan-2-ylthiolan-3-one
SMILESCC(C)[C@@H]1SCCC1=O
InChIInChI=1S/C7H12OS/c1-5(2)7-6(8)3-4-9-7/h5,7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyQVZJHQPTSKGGLF-ZETCQYMHSA-N
MW144.24 g/mol
LogP1.72
Rot. Bonds1

About (2S)-2-propan-2-ylthiolan-3-one

(2S)-2-propan-2-ylthiolan-3-one (PubChem CID 22859542) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is (2S)-2-propan-2-ylthiolan-3-one.

Molecular Properties

Compound Name(2S)-2-propan-2-ylthiolan-3-one
PubChem CID22859542
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name(2S)-2-propan-2-ylthiolan-3-one
SMILESCC(C)[C@@H]1SCCC1=O
InChIInChI=1S/C7H12OS/c1-5(2)7-6(8)3-4-9-7/h5,7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyQVZJHQPTSKGGLF-ZETCQYMHSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-ylthiolan-3-one?
The IUPAC name of (2S)-2-propan-2-ylthiolan-3-one (CID 22859542) is (2S)-2-propan-2-ylthiolan-3-one.
What is the SMILES notation for (2S)-2-propan-2-ylthiolan-3-one?
The canonical SMILES for (2S)-2-propan-2-ylthiolan-3-one is CC(C)[C@@H]1SCCC1=O.
What is the InChIKey of (2S)-2-propan-2-ylthiolan-3-one?
The InChIKey is QVZJHQPTSKGGLF-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12OS/c1-5(2)7-6(8)3-4-9-7/h5,7H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-propan-2-ylthiolan-3-one?
(2S)-2-propan-2-ylthiolan-3-one has a molecular weight of 144.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-ylthiolan-3-one is sourced from PubChem (CID 22859542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).