(2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one

C14H19ClN2OS — CID 99704053

IUPAC(2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN2OS/c1-10(16)14(18)17-8-6-13(7-9-17)19-12-4-2-11(15)3-5-12/h2-5,10,13H,6-9,16H2,1H3/t10-/m0/s1
InChIKeyYTVGIQLIRPPNBU-JTQLQIEISA-N
MW298.84 g/mol
LogP2.77
Rot. Bonds3

About (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one

(2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one (PubChem CID 99704053) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one
PubChem CID99704053
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name(2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN2OS/c1-10(16)14(18)17-8-6-13(7-9-17)19-12-4-2-11(15)3-5-12/h2-5,10,13H,6-9,16H2,1H3/t10-/m0/s1
InChIKeyYTVGIQLIRPPNBU-JTQLQIEISA-N
XLogP2.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(4-chlorobenzoyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119289954
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
(2S)-2-amino-1-(4-chloropiperidin-1-yl)propan-1-one
CID 66564392
3-(4-chlorophenyl)sulfanyl-N,N-dimethylazetidine-1-carboxamide
CID 15053378
2-amino-1-(3-methylsulfanylpyrrolidin-1-yl)propan-1-one
CID 131181690
2-amino-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18715079
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916582
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one (CID 99704053) is (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCC(Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one?
The InChIKey is YTVGIQLIRPPNBU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-10(16)14(18)17-8-6-13(7-9-17)19-12-4-2-11(15)3-5-12/h2-5,10,13H,6-9,16H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one has a molecular weight of 298.84 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 99704053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).