[5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate

C18H21ClO3S — CID 170395987

IUPAC[5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate
SMILESC=C/C=C\C=C(/C)CSc1cc(Cl)cc(COC(C)=O)c1OC
InChIInChI=1S/C18H21ClO3S/c1-5-6-7-8-13(2)12-23-17-10-16(19)9-15(18(17)21-4)11-22-14(3)20/h5-10H,1,11-12H2,2-4H3/b7-6-,13-8+
InChIKeyIAFVEDAMDHCLPT-ONVRAGQBSA-N
MW352.88 g/mol
LogP5.19
Rot. Bonds8

About [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate

[5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate (PubChem CID 170395987) has the molecular formula C18H21ClO3S and a molecular weight of 352.88 g/mol. Its IUPAC name is [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate.

Molecular Properties

Compound Name[5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate
PubChem CID170395987
Molecular FormulaC18H21ClO3S
Molecular Weight352.88 g/mol
Exact Mass352.09
IUPAC Name[5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate
SMILESC=C/C=C\C=C(/C)CSc1cc(Cl)cc(COC(C)=O)c1OC
InChIInChI=1S/C18H21ClO3S/c1-5-6-7-8-13(2)12-23-17-10-16(19)9-15(18(17)21-4)11-22-14(3)20/h5-10H,1,11-12H2,2-4H3/b7-6-,13-8+
InChIKeyIAFVEDAMDHCLPT-ONVRAGQBSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.88
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-Chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944532
Methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319599
(7-Benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate
CID 138675736
Methyl 5-chloro-2-methoxy-3-[(phenylmethyl)thio]benzoate
CID 138675745
5-Chloro-3-(chlorosulfonyl)-2-methoxybenzyl acetate
CID 138675847
(3-(Benzylthio)-5-chloro-2-methoxyphenyl)methanol
CID 138675885
(3-Benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate
CID 138676139
Carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene
CID 158010124
Carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene
CID 159620733
Methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate
CID 168914316
(5-Chloro-3-chlorosulfanyl-2-methoxyphenyl)methyl acetate
CID 172620919
Calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride
CID 172728422

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate?
The IUPAC name of [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate (CID 170395987) is [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate.
What is the SMILES notation for [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate?
The canonical SMILES for [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate is C=C/C=C\C=C(/C)CSc1cc(Cl)cc(COC(C)=O)c1OC.
What is the InChIKey of [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate?
The InChIKey is IAFVEDAMDHCLPT-ONVRAGQBSA-N. The full InChI is InChI=1S/C18H21ClO3S/c1-5-6-7-8-13(2)12-23-17-10-16(19)9-15(18(17)21-4)11-22-14(3)20/h5-10H,1,11-12H2,2-4H3/b7-6-,13-8+.
What are the key properties of [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate?
[5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate has a molecular weight of 352.88 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 170395987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).