(E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

C22H22O4S2 — CID 50942024

IUPAC(E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCC3CS3)cc2OCC2CS2)cc1
InChIInChI=1S/C22H22O4S2/c1-24-16-5-2-15(3-6-16)4-9-21(23)20-8-7-17(25-11-18-13-27-18)10-22(20)26-12-19-14-28-19/h2-10,18-19H,11-14H2,1H3/b9-4+
InChIKeyBJHGKLKPMOYJOV-RUDMXATFSA-N
MW414.55 g/mol
LogP4.58
Rot. Bonds10

About (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 50942024) has the molecular formula C22H22O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID50942024
Molecular FormulaC22H22O4S2
Molecular Weight414.55 g/mol
Exact Mass414.10
IUPAC Name(E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCC3CS3)cc2OCC2CS2)cc1
InChIInChI=1S/C22H22O4S2/c1-24-16-5-2-15(3-6-16)4-9-21(23)20-8-7-17(25-11-18-13-27-18)10-22(20)26-12-19-14-28-19/h2-10,18-19H,11-14H2,1H3/b9-4+
InChIKeyBJHGKLKPMOYJOV-RUDMXATFSA-N
XLogP4.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 50942024) is (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OCC3CS3)cc2OCC2CS2)cc1.
What is the InChIKey of (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is BJHGKLKPMOYJOV-RUDMXATFSA-N. The full InChI is InChI=1S/C22H22O4S2/c1-24-16-5-2-15(3-6-16)4-9-21(23)20-8-7-17(25-11-18-13-27-18)10-22(20)26-12-19-14-28-19/h2-10,18-19H,11-14H2,1H3/b9-4+.
What are the key properties of (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 414.55 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(thiiran-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 50942024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).