(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one

C12H23NO2S — CID 95662681

IUPAC(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESCCCCS[C@@H](C)C(=O)N1CCC(O)CC1
InChIInChI=1S/C12H23NO2S/c1-3-4-9-16-10(2)12(15)13-7-5-11(14)6-8-13/h10-11,14H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyUNTPMMKXRCJGDH-JTQLQIEISA-N
MW245.39 g/mol
LogP1.89
Rot. Bonds5

About (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one

(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 95662681) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
PubChem CID95662681
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESCCCCS[C@@H](C)C(=O)N1CCC(O)CC1
InChIInChI=1S/C12H23NO2S/c1-3-4-9-16-10(2)12(15)13-7-5-11(14)6-8-13/h10-11,14H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyUNTPMMKXRCJGDH-JTQLQIEISA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 95338369
ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
CID 134037908
(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119173766
2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78762084
1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 134037918
2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122
2-butylsulfanyl-N-(4-hydroxycyclohexyl)propanamide
CID 110901065
(3R,4R)-1-(2-butylsulfanylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979823
1-[(2R)-2-butylsulfanylpropanoyl]-N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 52515347
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 78761813
1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 119435590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one (CID 95662681) is (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one is CCCCS[C@@H](C)C(=O)N1CCC(O)CC1.
What is the InChIKey of (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is UNTPMMKXRCJGDH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-4-9-16-10(2)12(15)13-7-5-11(14)6-8-13/h10-11,14H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one?
(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 245.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 95662681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).