ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate

C22H28O2S — CID 54436112

IUPACethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C22H28O2S/c1-6-24-21(23)14-16(2)8-7-9-17(3)18-10-11-20-19(15-18)22(4,5)12-13-25-20/h7-11,14-15H,6,12-13H2,1-5H3
InChIKeyWKVFYYUDAKPCPT-UHFFFAOYSA-N
MW356.53 g/mol
LogP5.93
Rot. Bonds5

About ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate

ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate (PubChem CID 54436112) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate
PubChem CID54436112
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Nameethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C22H28O2S/c1-6-24-21(23)14-16(2)8-7-9-17(3)18-10-11-20-19(15-18)22(4,5)12-13-25-20/h7-11,14-15H,6,12-13H2,1-5H3
InChIKeyWKVFYYUDAKPCPT-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 54056410
ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate
CID 88785211
ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
CID 88629687
ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate
CID 10852751
ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate
CID 54309941
4-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienamide
CID 88701800
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687
ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate
CID 19920651
(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine
CID 143077703
ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate
CID 88630108
ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate
CID 19834236

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate?
The IUPAC name of ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate (CID 54436112) is ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate is CCOC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate?
The InChIKey is WKVFYYUDAKPCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S/c1-6-24-21(23)14-16(2)8-7-9-17(3)18-10-11-20-19(15-18)22(4,5)12-13-25-20/h7-11,14-15H,6,12-13H2,1-5H3.
What are the key properties of ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate?
ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate has a molecular weight of 356.53 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 54436112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).