(Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one

C17H16O3S — CID 134923310

IUPAC(Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one
SMILESO=C(COCc1ccccc1)/C(=C/O)Sc1ccccc1
InChIInChI=1S/C17H16O3S/c18-11-17(21-15-9-5-2-6-10-15)16(19)13-20-12-14-7-3-1-4-8-14/h1-11,18H,12-13H2/b17-11-
InChIKeyDWZZPSIKUGZLFS-BOPFTXTBSA-N
MW300.38 g/mol
LogP3.96
Rot. Bonds7

About (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one

(Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one (PubChem CID 134923310) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one
PubChem CID134923310
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one
SMILESO=C(COCc1ccccc1)/C(=C/O)Sc1ccccc1
InChIInChI=1S/C17H16O3S/c18-11-17(21-15-9-5-2-6-10-15)16(19)13-20-12-14-7-3-1-4-8-14/h1-11,18H,12-13H2/b17-11-
InChIKeyDWZZPSIKUGZLFS-BOPFTXTBSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-4-phenylmethoxybutane-2,3-dione
CID 87706836
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
acetic acid;phenylmethoxymethylbenzene
CID 175214238
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
(E)-4-phenyl-1-phenylmethoxybut-3-en-2-one
CID 134965413
S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
N-phenyl-2-phenylmethoxyacetamide
CID 15220156
4-oxo-3-phenylsulfanylpent-2-enoic acid
CID 152768255
2-methylidenebut-3-enoxymethylbenzene
CID 11275317
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one
CID 10977746

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one (CID 134923310) is (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one is O=C(COCc1ccccc1)/C(=C/O)Sc1ccccc1.
What is the InChIKey of (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one?
The InChIKey is DWZZPSIKUGZLFS-BOPFTXTBSA-N. The full InChI is InChI=1S/C17H16O3S/c18-11-17(21-15-9-5-2-6-10-15)16(19)13-20-12-14-7-3-1-4-8-14/h1-11,18H,12-13H2/b17-11-.
What are the key properties of (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one?
(Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one has a molecular weight of 300.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-1-phenylmethoxy-3-phenylsulfanylbut-3-en-2-one is sourced from PubChem (CID 134923310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).