3-phenylthiane 1-oxide

C11H14OS — CID 562575

IUPAC3-phenylthiane 1-oxide
SMILESO=S1CCCC(c2ccccc2)C1
InChIInChI=1S/C11H14OS/c12-13-8-4-7-11(9-13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyFDIKZLHBZJLWDN-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.31
Rot. Bonds1

About 3-phenylthiane 1-oxide

3-phenylthiane 1-oxide (PubChem CID 562575) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-phenylthiane 1-oxide.

Molecular Properties

Compound Name3-phenylthiane 1-oxide
PubChem CID562575
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name3-phenylthiane 1-oxide
SMILESO=S1CCCC(c2ccccc2)C1
InChIInChI=1S/C11H14OS/c12-13-8-4-7-11(9-13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyFDIKZLHBZJLWDN-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 12116
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CID 583027
CID 583027
CID 76562
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CID 69282
CID 69282
CID 21547
CID 21547
CID 69991
CID 69991
CID 239581
CID 239581
CID 2249213
CID 2249213
CID 56911
CID 56911
CID 12661232
CID 12661232
CID 282950
CID 282950
CID 232030
CID 232030

Frequently Asked Questions

What is the IUPAC name of 3-phenylthiane 1-oxide?
The IUPAC name of 3-phenylthiane 1-oxide (CID 562575) is 3-phenylthiane 1-oxide.
What is the SMILES notation for 3-phenylthiane 1-oxide?
The canonical SMILES for 3-phenylthiane 1-oxide is O=S1CCCC(c2ccccc2)C1.
What is the InChIKey of 3-phenylthiane 1-oxide?
The InChIKey is FDIKZLHBZJLWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c12-13-8-4-7-11(9-13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 3-phenylthiane 1-oxide?
3-phenylthiane 1-oxide has a molecular weight of 194.30 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylthiane 1-oxide is sourced from PubChem (CID 562575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).