(2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid

C20H24O2S — CID 6447986

IUPAC(2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCS2)=C\C(=O)O
InChIInChI=1S/C20H24O2S/c1-14(12-19(21)22)6-5-7-15(2)16-8-9-18-17(13-16)20(3,4)10-11-23-18/h5-9,12-13H,10-11H2,1-4H3,(H,21,22)/b6-5+,14-12+,15-7+
InChIKeyGAFLQIREHJATJD-ZFWGQPRBSA-N
MW328.48 g/mol
LogP5.45
Rot. Bonds4

About (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 6447986) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid
PubChem CID6447986
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name(2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCS2)=C\C(=O)O
InChIInChI=1S/C20H24O2S/c1-14(12-19(21)22)6-5-7-15(2)16-8-9-18-17(13-16)20(3,4)10-11-23-18/h5-9,12-13H,10-11H2,1-4H3,(H,21,22)/b6-5+,14-12+,15-7+
InChIKeyGAFLQIREHJATJD-ZFWGQPRBSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid (CID 6447986) is (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid is CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCS2)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is GAFLQIREHJATJD-ZFWGQPRBSA-N. The full InChI is InChI=1S/C20H24O2S/c1-14(12-19(21)22)6-5-7-15(2)16-8-9-18-17(13-16)20(3,4)10-11-23-18/h5-9,12-13H,10-11H2,1-4H3,(H,21,22)/b6-5+,14-12+,15-7+.
What are the key properties of (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 328.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 6447986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).