4-(4-chlorophenyl)thiane 1-oxide

C11H13ClOS — CID 615051

IUPAC4-(4-chlorophenyl)thiane 1-oxide
SMILESO=S1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C11H13ClOS/c12-11-3-1-9(2-4-11)10-5-7-14(13)8-6-10/h1-4,10H,5-8H2
InChIKeySFNMFHFRWOOPSN-UHFFFAOYSA-N
MW228.74 g/mol
LogP2.97
Rot. Bonds1

About 4-(4-chlorophenyl)thiane 1-oxide

4-(4-chlorophenyl)thiane 1-oxide (PubChem CID 615051) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)thiane 1-oxide.

Molecular Properties

Compound Name4-(4-chlorophenyl)thiane 1-oxide
PubChem CID615051
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name4-(4-chlorophenyl)thiane 1-oxide
SMILESO=S1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C11H13ClOS/c12-11-3-1-9(2-4-11)10-5-7-14(13)8-6-10/h1-4,10H,5-8H2
InChIKeySFNMFHFRWOOPSN-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 52.97
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 1-oxide?
The IUPAC name of 4-(4-chlorophenyl)thiane 1-oxide (CID 615051) is 4-(4-chlorophenyl)thiane 1-oxide.
What is the SMILES notation for 4-(4-chlorophenyl)thiane 1-oxide?
The canonical SMILES for 4-(4-chlorophenyl)thiane 1-oxide is O=S1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)thiane 1-oxide?
The InChIKey is SFNMFHFRWOOPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c12-11-3-1-9(2-4-11)10-5-7-14(13)8-6-10/h1-4,10H,5-8H2.
What are the key properties of 4-(4-chlorophenyl)thiane 1-oxide?
4-(4-chlorophenyl)thiane 1-oxide has a molecular weight of 228.74 g/mol, XLogP of 2.97, 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 1-oxide is sourced from PubChem (CID 615051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).