6-phenyloxathiane

C10H12OS — CID 154084177

IUPAC6-phenyloxathiane
SMILESc1ccc(C2CCCSO2)cc1
InChIInChI=1S/C10H12OS/c1-2-5-9(6-3-1)10-7-4-8-12-11-10/h1-3,5-6,10H,4,7-8H2
InChIKeyBFBRFYNAGNXRSY-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.19
Rot. Bonds1

About 6-phenyloxathiane

6-phenyloxathiane (PubChem CID 154084177) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 6-phenyloxathiane.

Molecular Properties

Compound Name6-phenyloxathiane
PubChem CID154084177
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name6-phenyloxathiane
SMILESc1ccc(C2CCCSO2)cc1
InChIInChI=1S/C10H12OS/c1-2-5-9(6-3-1)10-7-4-8-12-11-10/h1-3,5-6,10H,4,7-8H2
InChIKeyBFBRFYNAGNXRSY-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyloxathiane?
The IUPAC name of 6-phenyloxathiane (CID 154084177) is 6-phenyloxathiane.
What is the SMILES notation for 6-phenyloxathiane?
The canonical SMILES for 6-phenyloxathiane is c1ccc(C2CCCSO2)cc1.
What is the InChIKey of 6-phenyloxathiane?
The InChIKey is BFBRFYNAGNXRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-5-9(6-3-1)10-7-4-8-12-11-10/h1-3,5-6,10H,4,7-8H2.
What are the key properties of 6-phenyloxathiane?
6-phenyloxathiane has a molecular weight of 180.27 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyloxathiane is sourced from PubChem (CID 154084177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).