4-phenylthiane

C11H14S — CID 601191

IUPAC4-phenylthiane
SMILESc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C11H14S/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11H,6-9H2
InChIKeyFJJXAEWYHQWEBS-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.30
Rot. Bonds1

About 4-phenylthiane

4-phenylthiane (PubChem CID 601191) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 4-phenylthiane.

Molecular Properties

Compound Name4-phenylthiane
PubChem CID601191
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name4-phenylthiane
SMILESc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C11H14S/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11H,6-9H2
InChIKeyFJJXAEWYHQWEBS-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-phenylthiane?
The IUPAC name of 4-phenylthiane (CID 601191) is 4-phenylthiane.
What is the SMILES notation for 4-phenylthiane?
The canonical SMILES for 4-phenylthiane is c1ccc(C2CCSCC2)cc1.
What is the InChIKey of 4-phenylthiane?
The InChIKey is FJJXAEWYHQWEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11H,6-9H2.
What are the key properties of 4-phenylthiane?
4-phenylthiane has a molecular weight of 178.30 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylthiane is sourced from PubChem (CID 601191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).