4-phenylthiane 1,1-dioxide

C11H14O2S — CID 576434

IUPAC4-phenylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2ccccc2)CC1
InChIInChI=1S/C11H14O2S/c12-14(13)8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyPJTAOGBXZUOHNR-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.98
Rot. Bonds1

About 4-phenylthiane 1,1-dioxide

4-phenylthiane 1,1-dioxide (PubChem CID 576434) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-phenylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-phenylthiane 1,1-dioxide
PubChem CID576434
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-phenylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2ccccc2)CC1
InChIInChI=1S/C11H14O2S/c12-14(13)8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyPJTAOGBXZUOHNR-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-phenylthiane 1,1-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

Benzyl sulfoxide
CID 12116
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Thiophene, tetrahydro-3-phenyl-, 1-oxide
CID 583027
alpha-(Methylsulphonyl)toluene
CID 76562
Dibenzyl sulfone
CID 69282
Phenyl trans-Styryl Sulfone
CID 736143
alpha-(Methylsulphinyl)toluene
CID 69991
Dithiipin-1,1,4,4-tetroxide analogue 7
CID 9947811
2-Phenyl-1,3-dithiolane 1,1,3,3-tetraoxide
CID 899873
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
((1E)-2-(Methylsulfonyl)ethenyl)benzene
CID 5369327

Frequently Asked Questions

What is the IUPAC name of 4-phenylthiane 1,1-dioxide?
The IUPAC name of 4-phenylthiane 1,1-dioxide (CID 576434) is 4-phenylthiane 1,1-dioxide.
What is the SMILES notation for 4-phenylthiane 1,1-dioxide?
The canonical SMILES for 4-phenylthiane 1,1-dioxide is O=S1(=O)CCC(c2ccccc2)CC1.
What is the InChIKey of 4-phenylthiane 1,1-dioxide?
The InChIKey is PJTAOGBXZUOHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c12-14(13)8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 4-phenylthiane 1,1-dioxide?
4-phenylthiane 1,1-dioxide has a molecular weight of 210.30 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylthiane 1,1-dioxide is sourced from PubChem (CID 576434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).