(E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one

C14H10Cl2OS — CID 155568559

IUPAC(E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1csc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C14H10Cl2OS/c1-9-4-14(18-8-9)13(17)3-2-10-5-11(15)7-12(16)6-10/h2-8H,1H3/b3-2+
InChIKeyMIVYFLDUXMBHAD-NSCUHMNNSA-N
MW297.21 g/mol
LogP5.26
Rot. Bonds3

About (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 155568559) has the molecular formula C14H10Cl2OS and a molecular weight of 297.21 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID155568559
Molecular FormulaC14H10Cl2OS
Molecular Weight297.21 g/mol
Exact Mass295.98
IUPAC Name(E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1csc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C14H10Cl2OS/c1-9-4-14(18-8-9)13(17)3-2-10-5-11(15)7-12(16)6-10/h2-8H,1H3/b3-2+
InChIKeyMIVYFLDUXMBHAD-NSCUHMNNSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.21
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (CID 155568559) is (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is Cc1csc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is MIVYFLDUXMBHAD-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H10Cl2OS/c1-9-4-14(18-8-9)13(17)3-2-10-5-11(15)7-12(16)6-10/h2-8H,1H3/b3-2+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 297.21 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 155568559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).