2-phenyl-1,3-dithiepane 1-oxide

C11H14OS2 — CID 102414340

IUPAC2-phenyl-1,3-dithiepane 1-oxide
SMILESO=S1CCCCSC1c1ccccc1
InChIInChI=1S/C11H14OS2/c12-14-9-5-4-8-13-11(14)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyDDBTYCQIKMSBKG-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.96
Rot. Bonds1

About 2-phenyl-1,3-dithiepane 1-oxide

2-phenyl-1,3-dithiepane 1-oxide (PubChem CID 102414340) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-phenyl-1,3-dithiepane 1-oxide.

Molecular Properties

Compound Name2-phenyl-1,3-dithiepane 1-oxide
PubChem CID102414340
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name2-phenyl-1,3-dithiepane 1-oxide
SMILESO=S1CCCCSC1c1ccccc1
InChIInChI=1S/C11H14OS2/c12-14-9-5-4-8-13-11(14)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyDDBTYCQIKMSBKG-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-phenyl-1,3-dithiepane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-dithiepane 1-oxide?
The IUPAC name of 2-phenyl-1,3-dithiepane 1-oxide (CID 102414340) is 2-phenyl-1,3-dithiepane 1-oxide.
What is the SMILES notation for 2-phenyl-1,3-dithiepane 1-oxide?
The canonical SMILES for 2-phenyl-1,3-dithiepane 1-oxide is O=S1CCCCSC1c1ccccc1.
What is the InChIKey of 2-phenyl-1,3-dithiepane 1-oxide?
The InChIKey is DDBTYCQIKMSBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c12-14-9-5-4-8-13-11(14)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2.
What are the key properties of 2-phenyl-1,3-dithiepane 1-oxide?
2-phenyl-1,3-dithiepane 1-oxide has a molecular weight of 226.37 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-dithiepane 1-oxide is sourced from PubChem (CID 102414340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).