(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one

C16H19NOS — CID 164982494

IUPAC(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one
SMILESCN[C@@H](CC(C)=O)c1ccc(-c2sccc2C)cc1
InChIInChI=1S/C16H19NOS/c1-11-8-9-19-16(11)14-6-4-13(5-7-14)15(17-3)10-12(2)18/h4-9,15,17H,10H2,1-3H3/t15-/m0/s1
InChIKeyHHSYIRVOLXLDCS-HNNXBMFYSA-N
MW273.40 g/mol
LogP3.96
Rot. Bonds5

About (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one

(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one (PubChem CID 164982494) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one
PubChem CID164982494
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one
SMILESCN[C@@H](CC(C)=O)c1ccc(-c2sccc2C)cc1
InChIInChI=1S/C16H19NOS/c1-11-8-9-19-16(11)14-6-4-13(5-7-14)15(17-3)10-12(2)18/h4-9,15,17H,10H2,1-3H3/t15-/m0/s1
InChIKeyHHSYIRVOLXLDCS-HNNXBMFYSA-N
XLogP3.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one?
The IUPAC name of (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one (CID 164982494) is (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one.
What is the SMILES notation for (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one?
The canonical SMILES for (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one is CN[C@@H](CC(C)=O)c1ccc(-c2sccc2C)cc1.
What is the InChIKey of (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one?
The InChIKey is HHSYIRVOLXLDCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-11-8-9-19-16(11)14-6-4-13(5-7-14)15(17-3)10-12(2)18/h4-9,15,17H,10H2,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one?
(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one has a molecular weight of 273.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one is sourced from PubChem (CID 164982494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).