[(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate

C18H24O2S — CID 135022213

IUPAC[(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate
SMILESC=CCC(/C(=C/SC)OC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H24O2S/c1-6-10-15(14-11-8-7-9-12-14)16(13-21-5)20-17(19)18(2,3)4/h6-9,11-13,15H,1,10H2,2-5H3/b16-13-
InChIKeyJGAIFKNTWOLMAH-SSZFMOIBSA-N
MW304.46 g/mol
LogP5.14
Rot. Bonds6

About [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate

[(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate (PubChem CID 135022213) has the molecular formula C18H24O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate
PubChem CID135022213
Molecular FormulaC18H24O2S
Molecular Weight304.46 g/mol
Exact Mass304.15
IUPAC Name[(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate
SMILESC=CCC(/C(=C/SC)OC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H24O2S/c1-6-10-15(14-11-8-7-9-12-14)16(13-21-5)20-17(19)18(2,3)4/h6-9,11-13,15H,1,10H2,2-5H3/b16-13-
InChIKeyJGAIFKNTWOLMAH-SSZFMOIBSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,6-diphenylnona-1,8-dien-5-one
CID 69419927
3-phenylhexa-1,5-dien-2-ol
CID 173444348
2-phenyl-1-propan-2-ylsulfanylpent-4-ene-1-selone
CID 101019943
ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
N,N-dimethyl-2-phenylpent-4-eneselenoamide
CID 11323079
trimethyl-[(S)-phenyl-[(1S)-1-phenylbut-3-enoxy]methyl]silane
CID 15532498
[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate
CID 86714915
pent-4-en-2-yl 3-amino-3-phenylpropanoate
CID 118867225
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
2-phenyl-1-propylsulfanylpent-4-ene-1-selone
CID 11066415

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate (CID 135022213) is [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate is C=CCC(/C(=C/SC)OC(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate?
The InChIKey is JGAIFKNTWOLMAH-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H24O2S/c1-6-10-15(14-11-8-7-9-12-14)16(13-21-5)20-17(19)18(2,3)4/h6-9,11-13,15H,1,10H2,2-5H3/b16-13-.
What are the key properties of [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate?
[(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate has a molecular weight of 304.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135022213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).