(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one

C14H16O4S — CID 134923331

IUPAC(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one
SMILESCC1(C)OC[C@@H](C(=O)/C(=C\O)Sc2ccccc2)O1
InChIInChI=1S/C14H16O4S/c1-14(2)17-9-11(18-14)13(16)12(8-15)19-10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3/b12-8+/t11-/m0/s1
InChIKeyLXIWULVBMITYPS-SERMCNLOSA-N
MW280.34 g/mol
LogP2.90
Rot. Bonds4

About (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one

(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one (PubChem CID 134923331) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one
PubChem CID134923331
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one
SMILESCC1(C)OC[C@@H](C(=O)/C(=C\O)Sc2ccccc2)O1
InChIInChI=1S/C14H16O4S/c1-14(2)17-9-11(18-14)13(16)12(8-15)19-10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3/b12-8+/t11-/m0/s1
InChIKeyLXIWULVBMITYPS-SERMCNLOSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
(Z)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one
CID 14464209
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone
CID 14464201
[(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
CID 14464210

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one (CID 134923331) is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one is CC1(C)OC[C@@H](C(=O)/C(=C\O)Sc2ccccc2)O1.
What is the InChIKey of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one?
The InChIKey is LXIWULVBMITYPS-SERMCNLOSA-N. The full InChI is InChI=1S/C14H16O4S/c1-14(2)17-9-11(18-14)13(16)12(8-15)19-10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3/b12-8+/t11-/m0/s1.
What are the key properties of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one?
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one has a molecular weight of 280.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one is sourced from PubChem (CID 134923331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).