(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C13H17NO2S — CID 93040592

IUPAC(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H17NO2S/c1-10-6-8-17-12(10)4-5-13(16)14-7-2-3-11(15)9-14/h4-6,8,11,15H,2-3,7,9H2,1H3/b5-4+/t11-/m0/s1
InChIKeyRQYBRAHNLBMBMX-ZWNMCFTASA-N
MW251.35 g/mol
LogP2.05
Rot. Bonds2

About (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 93040592) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID93040592
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H17NO2S/c1-10-6-8-17-12(10)4-5-13(16)14-7-2-3-11(15)9-14/h4-6,8,11,15H,2-3,7,9H2,1H3/b5-4+/t11-/m0/s1
InChIKeyRQYBRAHNLBMBMX-ZWNMCFTASA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 93040592) is (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is RQYBRAHNLBMBMX-ZWNMCFTASA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-6-8-17-12(10)4-5-13(16)14-7-2-3-11(15)9-14/h4-6,8,11,15H,2-3,7,9H2,1H3/b5-4+/t11-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 251.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 93040592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).