2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one

C17H25NOS — CID 127036945

IUPAC2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCC(C)Cc1ccc(C(C)C(=O)N2CCSCC2)cc1
InChIInChI=1S/C17H25NOS/c1-13(2)12-15-4-6-16(7-5-15)14(3)17(19)18-8-10-20-11-9-18/h4-7,13-14H,8-12H2,1-3H3
InChIKeyYOTNQUFXENRSSG-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one

2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 127036945) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one
PubChem CID127036945
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCC(C)Cc1ccc(C(C)C(=O)N2CCSCC2)cc1
InChIInChI=1S/C17H25NOS/c1-13(2)12-15-4-6-16(7-5-15)14(3)17(19)18-8-10-20-11-9-18/h4-7,13-14H,8-12H2,1-3H3
InChIKeyYOTNQUFXENRSSG-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one (CID 127036945) is 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one is CC(C)Cc1ccc(C(C)C(=O)N2CCSCC2)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is YOTNQUFXENRSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-13(2)12-15-4-6-16(7-5-15)14(3)17(19)18-8-10-20-11-9-18/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one?
2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 291.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 127036945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).