methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate

C18H16F2O2S — CID 162404648

IUPACmethyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C18H16F2O2S/c1-13(17(21)22-2)16(14-9-5-3-6-10-14)18(19,20)23-15-11-7-4-8-12-15/h3-12,16H,1H2,2H3/t16-/m1/s1
InChIKeyHCQHEBHUCWMEGN-MRXNPFEDSA-N
MW334.39 g/mol
LogP4.88
Rot. Bonds6

About methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate

methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate (PubChem CID 162404648) has the molecular formula C18H16F2O2S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
PubChem CID162404648
Molecular FormulaC18H16F2O2S
Molecular Weight334.39 g/mol
Exact Mass334.08
IUPAC Namemethyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C18H16F2O2S/c1-13(17(21)22-2)16(14-9-5-3-6-10-14)18(19,20)23-15-11-7-4-8-12-15/h3-12,16H,1H2,2H3/t16-/m1/s1
InChIKeyHCQHEBHUCWMEGN-MRXNPFEDSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate
CID 10573490
methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate
CID 10809915
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
CID 54577206
Methyl 4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
CID 76144017
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-(4-methylphenyl)butanoate
CID 101966996
Methyl 3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
CID 134927987
Methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-thioxanthene]-2-carboxylate
CID 134928702
Methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate
CID 139256350
Methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate
CID 139256351
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
methyl (3S)-3-fluoro-2-methylidene-5,5-diphenylpentanoate
CID 176439036

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate?
The IUPAC name of methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate (CID 162404648) is methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate.
What is the SMILES notation for methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate?
The canonical SMILES for methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate is C=C(C(=O)OC)[C@H](c1ccccc1)C(F)(F)Sc1ccccc1.
What is the InChIKey of methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate?
The InChIKey is HCQHEBHUCWMEGN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16F2O2S/c1-13(17(21)22-2)16(14-9-5-3-6-10-14)18(19,20)23-15-11-7-4-8-12-15/h3-12,16H,1H2,2H3/t16-/m1/s1.
What are the key properties of methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate?
methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate has a molecular weight of 334.39 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate is sourced from PubChem (CID 162404648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).