[(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate

C17H24NO2S- — CID 162430900

IUPAC[(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate
SMILESCC(=O)OCC(C)(C)/C=C/C(C)(C)c1ccc(N[S-])cc1
InChIInChI=1S/C17H24NO2S/c1-13(19)20-12-16(2,3)10-11-17(4,5)14-6-8-15(18-21)9-7-14/h6-11,18H,12H2,1-5H3/q-1/b11-10+
InChIKeyYLLPSUQADIRRNJ-ZHACJKMWSA-N
MW306.45 g/mol
LogP3.98
Rot. Bonds6

About [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate

[(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate (PubChem CID 162430900) has the molecular formula C17H24NO2S- and a molecular weight of 306.45 g/mol. Its IUPAC name is [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate
PubChem CID162430900
Molecular FormulaC17H24NO2S-
Molecular Weight306.45 g/mol
Exact Mass306.15
IUPAC Name[(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate
SMILESCC(=O)OCC(C)(C)/C=C/C(C)(C)c1ccc(N[S-])cc1
InChIInChI=1S/C17H24NO2S/c1-13(19)20-12-16(2,3)10-11-17(4,5)14-6-8-15(18-21)9-7-14/h6-11,18H,12H2,1-5H3/q-1/b11-10+
InChIKeyYLLPSUQADIRRNJ-ZHACJKMWSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate
CID 144649391
[(E)-2,2,5-trimethyl-5-[4-(4-methylphenyl)phenyl]hex-3-enyl] 2-methylpropanoate
CID 144603585
[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate
CID 10753205
[2-(4-hydroxyphenyl)-2-methylpropyl] acetate
CID 139774569
[2-(4-bromophenyl)-2-hydroxypropyl] acetate
CID 126832799
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
2,2-dimethylpropyl acetate
CID 13552
[(2R)-2-(4-chlorophenyl)-2-hydroxypent-4-enyl] acetate
CID 10777371
[(E)-4-(4-chlorophenyl)-2-methyl-2-nitrobut-3-enyl] acetate
CID 57408001
[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130
methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 57150729
ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
CID 143755056

Frequently Asked Questions

What is the IUPAC name of [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate?
The IUPAC name of [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate (CID 162430900) is [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate.
What is the SMILES notation for [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate?
The canonical SMILES for [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate is CC(=O)OCC(C)(C)/C=C/C(C)(C)c1ccc(N[S-])cc1.
What is the InChIKey of [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate?
The InChIKey is YLLPSUQADIRRNJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H24NO2S/c1-13(19)20-12-16(2,3)10-11-17(4,5)14-6-8-15(18-21)9-7-14/h6-11,18H,12H2,1-5H3/q-1/b11-10+.
What are the key properties of [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate?
[(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate has a molecular weight of 306.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,2,5-trimethyl-5-[4-(sulfidoamino)phenyl]hex-3-enyl] acetate is sourced from PubChem (CID 162430900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).