ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate

C19H20O2S2 — CID 139068993

IUPACethyl 3,3-bis(benzylsulfanyl)prop-2-enoate
SMILESCCOC(=O)C=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C19H20O2S2/c1-2-21-18(20)13-19(22-14-16-9-5-3-6-10-16)23-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3
InChIKeyIGQHBUQURLFSCA-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.26
Rot. Bonds8

About ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate

ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate (PubChem CID 139068993) has the molecular formula C19H20O2S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(benzylsulfanyl)prop-2-enoate
PubChem CID139068993
Molecular FormulaC19H20O2S2
Molecular Weight344.50 g/mol
Exact Mass344.09
IUPAC Nameethyl 3,3-bis(benzylsulfanyl)prop-2-enoate
SMILESCCOC(=O)C=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C19H20O2S2/c1-2-21-18(20)13-19(22-14-16-9-5-3-6-10-16)23-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3
InChIKeyIGQHBUQURLFSCA-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.26
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 ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate?
The IUPAC name of ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate (CID 139068993) is ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate is CCOC(=O)C=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate?
The InChIKey is IGQHBUQURLFSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S2/c1-2-21-18(20)13-19(22-14-16-9-5-3-6-10-16)23-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate?
ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate has a molecular weight of 344.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(benzylsulfanyl)prop-2-enoate is sourced from PubChem (CID 139068993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).