3-phenylthiolane 1-oxide

C10H12OS — CID 583027

IUPAC3-phenylthiolane 1-oxide
SMILESO=S1CCC(c2ccccc2)C1
InChIInChI=1S/C10H12OS/c11-12-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyBJEDAGITLDRWJW-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.92
Rot. Bonds1

About 3-phenylthiolane 1-oxide

3-phenylthiolane 1-oxide (PubChem CID 583027) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-phenylthiolane 1-oxide.

Molecular Properties

Compound Name3-phenylthiolane 1-oxide
PubChem CID583027
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name3-phenylthiolane 1-oxide
SMILESO=S1CCC(c2ccccc2)C1
InChIInChI=1S/C10H12OS/c11-12-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyBJEDAGITLDRWJW-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenylthiolane 1-oxide?
The IUPAC name of 3-phenylthiolane 1-oxide (CID 583027) is 3-phenylthiolane 1-oxide.
What is the SMILES notation for 3-phenylthiolane 1-oxide?
The canonical SMILES for 3-phenylthiolane 1-oxide is O=S1CCC(c2ccccc2)C1.
What is the InChIKey of 3-phenylthiolane 1-oxide?
The InChIKey is BJEDAGITLDRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c11-12-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 3-phenylthiolane 1-oxide?
3-phenylthiolane 1-oxide has a molecular weight of 180.27 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylthiolane 1-oxide is sourced from PubChem (CID 583027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).