(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one

C16H23NOS — CID 92662149

IUPAC(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1
InChIInChI=1S/C16H23NOS/c1-13-8-10-17(11-9-13)16(18)14(2)19-12-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3/t14-/m1/s1
InChIKeyREFGQUMPKCJMHM-CQSZACIVSA-N
MW277.43 g/mol
LogP3.57
Rot. Bonds4

About (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one

(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 92662149) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID92662149
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1
InChIInChI=1S/C16H23NOS/c1-13-8-10-17(11-9-13)16(18)14(2)19-12-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3/t14-/m1/s1
InChIKeyREFGQUMPKCJMHM-CQSZACIVSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974649
(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974651
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997771
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
CID 94789663
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1318184
4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 51958561
N-[1-[(2S)-2-benzylsulfanylpropanoyl]piperidin-4-yl]-3-methoxybenzamide
CID 51958600

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one (CID 92662149) is (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1.
What is the InChIKey of (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is REFGQUMPKCJMHM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13-8-10-17(11-9-13)16(18)14(2)19-12-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 277.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 92662149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).