4-phenyloxathiolane

C9H10OS — CID 101444581

IUPAC4-phenyloxathiolane
SMILESc1ccc(C2COSC2)cc1
InChIInChI=1S/C9H10OS/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-5,9H,6-7H2
InChIKeyGJNSSOXZKMBGLL-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.45
Rot. Bonds1

About 4-phenyloxathiolane

4-phenyloxathiolane (PubChem CID 101444581) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 4-phenyloxathiolane.

Molecular Properties

Compound Name4-phenyloxathiolane
PubChem CID101444581
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name4-phenyloxathiolane
SMILESc1ccc(C2COSC2)cc1
InChIInChI=1S/C9H10OS/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-5,9H,6-7H2
InChIKeyGJNSSOXZKMBGLL-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.45
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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Related Compounds

benzene;cyclopropylbenzene
CID 144638417
(3R)-3-phenyloxolane
CID 92859476
4-phenyl-1,2-thiazolidine
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5-phenyl-1,3,2-dioxathiane 2,2-dioxide
CID 54003491
4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
CID 162369787
2-phenyloxirane
CID 7276
1,1-dimethyl-3-phenylsiletane
CID 11332797
4-phenylthiane
CID 601191
5-phenylcyclohexane-1,3-diol
CID 14135723
5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane
CID 76697603
(2R,4S)-2-methyl-4-phenyloxolane
CID 101336772
cyclopentylbenzene;iron
CID 158512704

Frequently Asked Questions

What is the IUPAC name of 4-phenyloxathiolane?
The IUPAC name of 4-phenyloxathiolane (CID 101444581) is 4-phenyloxathiolane.
What is the SMILES notation for 4-phenyloxathiolane?
The canonical SMILES for 4-phenyloxathiolane is c1ccc(C2COSC2)cc1.
What is the InChIKey of 4-phenyloxathiolane?
The InChIKey is GJNSSOXZKMBGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-5,9H,6-7H2.
What are the key properties of 4-phenyloxathiolane?
4-phenyloxathiolane has a molecular weight of 166.25 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyloxathiolane is sourced from PubChem (CID 101444581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).