3-propan-2-ylthietane 1-oxide

C6H12OS — CID 118301712

IUPAC3-propan-2-ylthietane 1-oxide
SMILESCC(C)C1CS(=O)C1
InChIInChI=1S/C6H12OS/c1-5(2)6-3-8(7)4-6/h5-6H,3-4H2,1-2H3
InChIKeyPBSQHUKXERXTGC-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.02
Rot. Bonds1

About 3-propan-2-ylthietane 1-oxide

3-propan-2-ylthietane 1-oxide (PubChem CID 118301712) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3-propan-2-ylthietane 1-oxide.

Molecular Properties

Compound Name3-propan-2-ylthietane 1-oxide
PubChem CID118301712
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3-propan-2-ylthietane 1-oxide
SMILESCC(C)C1CS(=O)C1
InChIInChI=1S/C6H12OS/c1-5(2)6-3-8(7)4-6/h5-6H,3-4H2,1-2H3
InChIKeyPBSQHUKXERXTGC-UHFFFAOYSA-N
XLogP1.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylthietane 1-oxide?
The IUPAC name of 3-propan-2-ylthietane 1-oxide (CID 118301712) is 3-propan-2-ylthietane 1-oxide.
What is the SMILES notation for 3-propan-2-ylthietane 1-oxide?
The canonical SMILES for 3-propan-2-ylthietane 1-oxide is CC(C)C1CS(=O)C1.
What is the InChIKey of 3-propan-2-ylthietane 1-oxide?
The InChIKey is PBSQHUKXERXTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5(2)6-3-8(7)4-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-propan-2-ylthietane 1-oxide?
3-propan-2-ylthietane 1-oxide has a molecular weight of 132.23 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylthietane 1-oxide is sourced from PubChem (CID 118301712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).