3-phenylthiane

C11H14S — CID 576343

IUPAC3-phenylthiane
SMILESc1ccc(C2CCCSC2)cc1
InChIInChI=1S/C11H14S/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-3,5-6,11H,4,7-9H2
InChIKeyISEXWPHXDCRQBE-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.30
Rot. Bonds1

About 3-phenylthiane

3-phenylthiane (PubChem CID 576343) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3-phenylthiane.

Molecular Properties

Compound Name3-phenylthiane
PubChem CID576343
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3-phenylthiane
SMILESc1ccc(C2CCCSC2)cc1
InChIInChI=1S/C11H14S/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-3,5-6,11H,4,7-9H2
InChIKeyISEXWPHXDCRQBE-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 3-phenylthiane?
The IUPAC name of 3-phenylthiane (CID 576343) is 3-phenylthiane.
What is the SMILES notation for 3-phenylthiane?
The canonical SMILES for 3-phenylthiane is c1ccc(C2CCCSC2)cc1.
What is the InChIKey of 3-phenylthiane?
The InChIKey is ISEXWPHXDCRQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 3-phenylthiane?
3-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 3-phenylthiane is sourced from PubChem (CID 576343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).