3-phenyl-1,4-oxathiane

C10H12OS — CID 15248367

IUPAC3-phenyl-1,4-oxathiane
SMILESc1ccc(C2COCCS2)cc1
InChIInChI=1S/C10H12OS/c1-2-4-9(5-3-1)10-8-11-6-7-12-10/h1-5,10H,6-8H2
InChIKeyLLUSWIDFZPBRIU-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.49
Rot. Bonds1

About 3-phenyl-1,4-oxathiane

3-phenyl-1,4-oxathiane (PubChem CID 15248367) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-phenyl-1,4-oxathiane.

Molecular Properties

Compound Name3-phenyl-1,4-oxathiane
PubChem CID15248367
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name3-phenyl-1,4-oxathiane
SMILESc1ccc(C2COCCS2)cc1
InChIInChI=1S/C10H12OS/c1-2-4-9(5-3-1)10-8-11-6-7-12-10/h1-5,10H,6-8H2
InChIKeyLLUSWIDFZPBRIU-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,4-oxathiane?
The IUPAC name of 3-phenyl-1,4-oxathiane (CID 15248367) is 3-phenyl-1,4-oxathiane.
What is the SMILES notation for 3-phenyl-1,4-oxathiane?
The canonical SMILES for 3-phenyl-1,4-oxathiane is c1ccc(C2COCCS2)cc1.
What is the InChIKey of 3-phenyl-1,4-oxathiane?
The InChIKey is LLUSWIDFZPBRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-4-9(5-3-1)10-8-11-6-7-12-10/h1-5,10H,6-8H2.
What are the key properties of 3-phenyl-1,4-oxathiane?
3-phenyl-1,4-oxathiane has a molecular weight of 180.27 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,4-oxathiane is sourced from PubChem (CID 15248367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).