(2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde

C20H18OS — CID 177419162

IUPAC(2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde
SMILESC=CC(c1ccccc1)C1CSc2ccccc2/C1=C/C=O
InChIInChI=1S/C20H18OS/c1-2-16(15-8-4-3-5-9-15)19-14-22-20-11-7-6-10-18(20)17(19)12-13-21/h2-13,16,19H,1,14H2/b17-12-
InChIKeyGYJAYUMJNBRCDE-ATVHPVEESA-N
MW306.43 g/mol
LogP4.96
Rot. Bonds4

About (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde

(2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde (PubChem CID 177419162) has the molecular formula C20H18OS and a molecular weight of 306.43 g/mol. Its IUPAC name is (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde
PubChem CID177419162
Molecular FormulaC20H18OS
Molecular Weight306.43 g/mol
Exact Mass306.11
IUPAC Name(2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde
SMILESC=CC(c1ccccc1)C1CSc2ccccc2/C1=C/C=O
InChIInChI=1S/C20H18OS/c1-2-16(15-8-4-3-5-9-15)19-14-22-20-11-7-6-10-18(20)17(19)12-13-21/h2-13,16,19H,1,14H2/b17-12-
InChIKeyGYJAYUMJNBRCDE-ATVHPVEESA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylprop-2-enyl)thiepan-3-one
CID 14200675
(4R,6S)-4-hydroxy-6-(1-phenylprop-2-enyl)cyclohex-2-en-1-one
CID 11148893
(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one
CID 11448344
(3S)-3-methyl-2,3-dihydrothiochromen-4-one
CID 51656328
CID 177443769
CID 177443769
6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
CID 13148600
N-[2,3-dihydro-1-benzothiophen-3-yl(phenyl)methyl]ethanamine
CID 105083790
1-methoxyprop-2-enylbenzene
CID 11029990
tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 102469512
methyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 86090306
azane;2-[2-(1-phenylprop-2-enyl)piperidin-1-yl]ethanol;hydrochloride
CID 173061268
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylhex-5-en-1-amine
CID 105152995

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde (CID 177419162) is (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde is C=CC(c1ccccc1)C1CSc2ccccc2/C1=C/C=O.
What is the InChIKey of (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde?
The InChIKey is GYJAYUMJNBRCDE-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18OS/c1-2-16(15-8-4-3-5-9-15)19-14-22-20-11-7-6-10-18(20)17(19)12-13-21/h2-13,16,19H,1,14H2/b17-12-.
What are the key properties of (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde?
(2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde has a molecular weight of 306.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde is sourced from PubChem (CID 177419162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).