2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one

C16H23NOS — CID 89279808

IUPAC2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
SMILESCC(C)(C(=O)c1ccc(CS)cc1)N1CCCCC1
InChIInChI=1S/C16H23NOS/c1-16(2,17-10-4-3-5-11-17)15(18)14-8-6-13(12-19)7-9-14/h6-9,19H,3-5,10-12H2,1-2H3
InChIKeyDTLRKRHFLFXRQE-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.56
Rot. Bonds4

About 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one

2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one (PubChem CID 89279808) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
PubChem CID89279808
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
SMILESCC(C)(C(=O)c1ccc(CS)cc1)N1CCCCC1
InChIInChI=1S/C16H23NOS/c1-16(2,17-10-4-3-5-11-17)15(18)14-8-6-13(12-19)7-9-14/h6-9,19H,3-5,10-12H2,1-2H3
InChIKeyDTLRKRHFLFXRQE-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[N-methyl-C-(2-piperidin-1-ylpropan-2-yl)carbonimidoyl]phenyl]methanethiol
CID 88886522
1-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 97356006
2-methyl-1-[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenoxy]phenyl]-2-piperidin-1-ylpropan-1-one
CID 20547304
ethane;(4-hydroxyphenyl)-phenylmethanone;2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one;thioxanthen-9-one
CID 157446091
1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 70848957
2-methyl-2-piperidin-1-yl-1-(4-propylphenyl)butan-1-one
CID 79059853
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 129155328
dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate
CID 173018125
1-(4-benzylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 139636623
2-methyl-2-piperidin-1-yl-1-quinolin-6-ylpropan-1-one
CID 81198324
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 19879432

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one?
The IUPAC name of 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one (CID 89279808) is 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one?
The canonical SMILES for 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one is CC(C)(C(=O)c1ccc(CS)cc1)N1CCCCC1.
What is the InChIKey of 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one?
The InChIKey is DTLRKRHFLFXRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-16(2,17-10-4-3-5-11-17)15(18)14-8-6-13(12-19)7-9-14/h6-9,19H,3-5,10-12H2,1-2H3.
What are the key properties of 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one?
2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one has a molecular weight of 277.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one is sourced from PubChem (CID 89279808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).