[4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone

C16H20ClNO2S — CID 134787897

IUPAC[4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(N1CCSCC1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C16H20ClNO2S/c17-14-3-1-13(2-4-14)16(5-9-20-10-6-16)15(19)18-7-11-21-12-8-18/h1-4H,5-12H2
InChIKeyFSKDOQNQAVEHAP-UHFFFAOYSA-N
MW325.86 g/mol
LogP2.96
Rot. Bonds2

About [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone

[4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 134787897) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID134787897
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name[4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(N1CCSCC1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C16H20ClNO2S/c17-14-3-1-13(2-4-14)16(5-9-20-10-6-16)15(19)18-7-11-21-12-8-18/h1-4H,5-12H2
InChIKeyFSKDOQNQAVEHAP-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone (CID 134787897) is [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone is O=C(N1CCSCC1)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is FSKDOQNQAVEHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c17-14-3-1-13(2-4-14)16(5-9-20-10-6-16)15(19)18-7-11-21-12-8-18/h1-4H,5-12H2.
What are the key properties of [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone?
[4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 325.86 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 134787897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).