(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C14H11ClOS — CID 6054672

IUPAC(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClOS/c1-10-8-9-17-14(10)7-6-13(16)11-2-4-12(15)5-3-11/h2-9H,1H3/b7-6+
InChIKeyGXISCSVCTZCUBE-VOTSOKGWSA-N
MW262.76 g/mol
LogP4.61
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 6054672) has the molecular formula C14H11ClOS and a molecular weight of 262.76 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID6054672
Molecular FormulaC14H11ClOS
Molecular Weight262.76 g/mol
Exact Mass262.02
IUPAC Name(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClOS/c1-10-8-9-17-14(10)7-6-13(16)11-2-4-12(15)5-3-11/h2-9H,1H3/b7-6+
InChIKeyGXISCSVCTZCUBE-VOTSOKGWSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 54.61
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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Related Compounds

(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 139071939
(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6313161
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559242
(Z)-1-(4-chlorophenyl)-3-[2-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one
CID 97304531
1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one
CID 4121437
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6278543
(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60635971

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 6054672) is (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is GXISCSVCTZCUBE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11ClOS/c1-10-8-9-17-14(10)7-6-13(16)11-2-4-12(15)5-3-11/h2-9H,1H3/b7-6+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 262.76 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6054672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).