2-methyl-5-propan-2-ylthiolan-3-one

C8H14OS — CID 174421915

IUPAC2-methyl-5-propan-2-ylthiolan-3-one
SMILESCC1SC(C(C)C)CC1=O
InChIInChI=1S/C8H14OS/c1-5(2)8-4-7(9)6(3)10-8/h5-6,8H,4H2,1-3H3
InChIKeyXAYLGOHAAARIIO-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.11
Rot. Bonds1

About 2-methyl-5-propan-2-ylthiolan-3-one

2-methyl-5-propan-2-ylthiolan-3-one (PubChem CID 174421915) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-methyl-5-propan-2-ylthiolan-3-one.

Molecular Properties

Compound Name2-methyl-5-propan-2-ylthiolan-3-one
PubChem CID174421915
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-methyl-5-propan-2-ylthiolan-3-one
SMILESCC1SC(C(C)C)CC1=O
InChIInChI=1S/C8H14OS/c1-5(2)8-4-7(9)6(3)10-8/h5-6,8H,4H2,1-3H3
InChIKeyXAYLGOHAAARIIO-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-ylthiolan-3-one?
The IUPAC name of 2-methyl-5-propan-2-ylthiolan-3-one (CID 174421915) is 2-methyl-5-propan-2-ylthiolan-3-one.
What is the SMILES notation for 2-methyl-5-propan-2-ylthiolan-3-one?
The canonical SMILES for 2-methyl-5-propan-2-ylthiolan-3-one is CC1SC(C(C)C)CC1=O.
What is the InChIKey of 2-methyl-5-propan-2-ylthiolan-3-one?
The InChIKey is XAYLGOHAAARIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-5(2)8-4-7(9)6(3)10-8/h5-6,8H,4H2,1-3H3.
What are the key properties of 2-methyl-5-propan-2-ylthiolan-3-one?
2-methyl-5-propan-2-ylthiolan-3-one has a molecular weight of 158.27 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-ylthiolan-3-one is sourced from PubChem (CID 174421915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).