(E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one

C14H14OS — CID 134194399

IUPAC(E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one
SMILESCC1C=CSC1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H14OS/c1-11-9-10-16-14(11)13(15)8-7-12-5-3-2-4-6-12/h2-11,14H,1H3/b8-7+
InChIKeyGJRQNEVTLLDPGD-BQYQJAHWSA-N
MW230.33 g/mol
LogP3.53
Rot. Bonds3

About (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one

(E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one (PubChem CID 134194399) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one
PubChem CID134194399
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name(E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one
SMILESCC1C=CSC1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H14OS/c1-11-9-10-16-14(11)13(15)8-7-12-5-3-2-4-6-12/h2-11,14H,1H3/b8-7+
InChIKeyGJRQNEVTLLDPGD-BQYQJAHWSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.53
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

5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
CID 150133301
4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
CID 52919380
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one (CID 134194399) is (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one is CC1C=CSC1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one?
The InChIKey is GJRQNEVTLLDPGD-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14OS/c1-11-9-10-16-14(11)13(15)8-7-12-5-3-2-4-6-12/h2-11,14H,1H3/b8-7+.
What are the key properties of (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one?
(E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one has a molecular weight of 230.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methyl-2,3-dihydrothiophen-2-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 134194399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).