methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate

C20H23FO2S2 — CID 19879671

IUPACmethyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate
SMILESCOC(=O)C(c1ccccc1CCc1ccc(F)cc1)C(SC)SC
InChIInChI=1S/C20H23FO2S2/c1-23-19(22)18(20(24-2)25-3)17-7-5-4-6-15(17)11-8-14-9-12-16(21)13-10-14/h4-7,9-10,12-13,18,20H,8,11H2,1-3H3
InChIKeyZFMFSQSSSKJTJA-UHFFFAOYSA-N
MW378.53 g/mol
LogP4.92
Rot. Bonds8

About methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate

methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate (PubChem CID 19879671) has the molecular formula C20H23FO2S2 and a molecular weight of 378.53 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate
PubChem CID19879671
Molecular FormulaC20H23FO2S2
Molecular Weight378.53 g/mol
Exact Mass378.11
IUPAC Namemethyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate
SMILESCOC(=O)C(c1ccccc1CCc1ccc(F)cc1)C(SC)SC
InChIInChI=1S/C20H23FO2S2/c1-23-19(22)18(20(24-2)25-3)17-7-5-4-6-15(17)11-8-14-9-12-16(21)13-10-14/h4-7,9-10,12-13,18,20H,8,11H2,1-3H3
InChIKeyZFMFSQSSSKJTJA-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
methyl 2-(4-fluoroanilino)-4-phenylbutanoate
CID 62881970
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
N-(cyanomethylcarbamoyl)-2-[2-(4-fluorophenyl)ethyl]benzamide
CID 18421684
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 51546951
methyl 3-(4-fluorophenoxy)-2-(2-hydroxyphenyl)propanoate
CID 117244434
N'-[2-(4-fluorophenyl)acetyl]-3-(2-methoxyphenyl)propanehydrazide
CID 40730249
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
(2R)-3-(4-fluorophenyl)-2-(2-methoxyphenyl)propanoic acid
CID 42051191
N-[2-(4-fluorophenyl)ethyl]-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964149

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate?
The IUPAC name of methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate (CID 19879671) is methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate?
The canonical SMILES for methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate is COC(=O)C(c1ccccc1CCc1ccc(F)cc1)C(SC)SC.
What is the InChIKey of methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate?
The InChIKey is ZFMFSQSSSKJTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2S2/c1-23-19(22)18(20(24-2)25-3)17-7-5-4-6-15(17)11-8-14-9-12-16(21)13-10-14/h4-7,9-10,12-13,18,20H,8,11H2,1-3H3.
What are the key properties of methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate?
methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate has a molecular weight of 378.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,3-bis(methylsulfanyl)propanoate is sourced from PubChem (CID 19879671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).