methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate

C19H17F3O2S2 — CID 561391

IUPACmethyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(SCc1ccccc1)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H17F3O2S2/c1-24-17(23)16(19(20,21)22)18(25-12-14-8-4-2-5-9-14)26-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyMOLBNGJCHHAYSD-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.80
Rot. Bonds7

About methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate

methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 561391) has the molecular formula C19H17F3O2S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
PubChem CID561391
Molecular FormulaC19H17F3O2S2
Molecular Weight398.47 g/mol
Exact Mass398.06
IUPAC Namemethyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(SCc1ccccc1)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H17F3O2S2/c1-24-17(23)16(19(20,21)22)18(25-12-14-8-4-2-5-9-14)26-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyMOLBNGJCHHAYSD-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate (CID 561391) is methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate is COC(=O)C(=C(SCc1ccccc1)SCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is MOLBNGJCHHAYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O2S2/c1-24-17(23)16(19(20,21)22)18(25-12-14-8-4-2-5-9-14)26-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate?
methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 398.47 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(benzylsulfanyl)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 561391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).