(E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide

C14H19NO3S2 — CID 73345200

IUPAC(E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide
SMILESCSCS(=O)C[C@H](CO)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H19NO3S2/c1-19-11-20(18)10-13(9-16)15-14(17)8-7-12-5-3-2-4-6-12/h2-8,13,16H,9-11H2,1H3,(H,15,17)/b8-7+/t13-,20?/m0/s1
InChIKeyBOWHOBDPCRXTAM-FTFVSLGQSA-N
MW313.44 g/mol
LogP1.25
Rot. Bonds8

About (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide

(E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide (PubChem CID 73345200) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide
PubChem CID73345200
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name(E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide
SMILESCSCS(=O)C[C@H](CO)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H19NO3S2/c1-19-11-20(18)10-13(9-16)15-14(17)8-7-12-5-3-2-4-6-12/h2-8,13,16H,9-11H2,1H3,(H,15,17)/b8-7+/t13-,20?/m0/s1
InChIKeyBOWHOBDPCRXTAM-FTFVSLGQSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cinnamamide, N-(2-hydroxy-1-methylethyl)-
CID 6434086
N-(1-(Hydroxymethyl)propyl)cinnamamide
CID 5801120
(E)-N-[1-(benzylsulfanylmethylsulfinyl)-3-hydroxypropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 44341119
(R,S)-(2E)-N-(1-Hydroxybutan-2-yl)-3-phenylprop-2-enamide
CID 15442907
(E)-N-(1-hydroxypropan-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 43419211
(E)-N-(1-hydroxy-3-methylbutan-2-yl)-3-phenylprop-2-enamide
CID 113247426
Mdl 19152
CID 6105995
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 36688665
(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide;hydrate
CID 90674475
N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 315254
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide
CID 71960786
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide
CID 71960789

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide (CID 73345200) is (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide is CSCS(=O)C[C@H](CO)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide?
The InChIKey is BOWHOBDPCRXTAM-FTFVSLGQSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-19-11-20(18)10-13(9-16)15-14(17)8-7-12-5-3-2-4-6-12/h2-8,13,16H,9-11H2,1H3,(H,15,17)/b8-7+/t13-,20?/m0/s1.
What are the key properties of (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide?
(E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 313.44 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 73345200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).