S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate

C16H14ClFO3S — CID 102533786

IUPACS-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate
SMILESCOc1ccc(SC(=O)[C@@H](F)[C@@H](O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClFO3S/c1-21-12-6-8-13(9-7-12)22-16(20)14(18)15(19)10-2-4-11(17)5-3-10/h2-9,14-15,19H,1H3/t14-,15-/m0/s1
InChIKeyMSZRYNDVOVNVMZ-GJZGRUSLSA-N
MW340.80 g/mol
LogP4.04
Rot. Bonds5

About S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate

S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate (PubChem CID 102533786) has the molecular formula C16H14ClFO3S and a molecular weight of 340.80 g/mol. Its IUPAC name is S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate
PubChem CID102533786
Molecular FormulaC16H14ClFO3S
Molecular Weight340.80 g/mol
Exact Mass340.03
IUPAC NameS-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate
SMILESCOc1ccc(SC(=O)[C@@H](F)[C@@H](O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClFO3S/c1-21-12-6-8-13(9-7-12)22-16(20)14(18)15(19)10-2-4-11(17)5-3-10/h2-9,14-15,19H,1H3/t14-,15-/m0/s1
InChIKeyMSZRYNDVOVNVMZ-GJZGRUSLSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate
CID 102533768
S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate
CID 14225321
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
(3R)-2-chloro-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 140981337
(2R,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanal
CID 124563621
(2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanal
CID 124563622
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate?
The IUPAC name of S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate (CID 102533786) is S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate.
What is the SMILES notation for S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate?
The canonical SMILES for S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate is COc1ccc(SC(=O)[C@@H](F)[C@@H](O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate?
The InChIKey is MSZRYNDVOVNVMZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H14ClFO3S/c1-21-12-6-8-13(9-7-12)22-16(20)14(18)15(19)10-2-4-11(17)5-3-10/h2-9,14-15,19H,1H3/t14-,15-/m0/s1.
What are the key properties of S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate?
S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate has a molecular weight of 340.80 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate is sourced from PubChem (CID 102533786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).