4-(4-chlorophenyl)thiane

C11H13ClS — CID 848879

IUPAC4-(4-chlorophenyl)thiane
SMILESClc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C11H13ClS/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10H,5-8H2
InChIKeyWROVLOOOXFUDMO-UHFFFAOYSA-N
MW212.75 g/mol
LogP3.95
Rot. Bonds1

About 4-(4-chlorophenyl)thiane

4-(4-chlorophenyl)thiane (PubChem CID 848879) has the molecular formula C11H13ClS and a molecular weight of 212.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)thiane.

Molecular Properties

Compound Name4-(4-chlorophenyl)thiane
PubChem CID848879
Molecular FormulaC11H13ClS
Molecular Weight212.75 g/mol
Exact Mass212.04
IUPAC Name4-(4-chlorophenyl)thiane
SMILESClc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C11H13ClS/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10H,5-8H2
InChIKeyWROVLOOOXFUDMO-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.75
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)thiane?
The IUPAC name of 4-(4-chlorophenyl)thiane (CID 848879) is 4-(4-chlorophenyl)thiane.
What is the SMILES notation for 4-(4-chlorophenyl)thiane?
The canonical SMILES for 4-(4-chlorophenyl)thiane is Clc1ccc(C2CCSCC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)thiane?
The InChIKey is WROVLOOOXFUDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClS/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10H,5-8H2.
What are the key properties of 4-(4-chlorophenyl)thiane?
4-(4-chlorophenyl)thiane has a molecular weight of 212.75 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)thiane is sourced from PubChem (CID 848879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).