6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile

C17H21NO3S — CID 57314039

IUPAC6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile
SMILESC=CCc1c(OCCCC(S)CC#N)ccc(C(C)=O)c1O
InChIInChI=1S/C17H21NO3S/c1-3-5-15-16(8-7-14(12(2)19)17(15)20)21-11-4-6-13(22)9-10-18/h3,7-8,13,20,22H,1,4-6,9,11H2,2H3
InChIKeyPNHXZPNNUYWSPK-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.69
Rot. Bonds9

About 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile

6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile (PubChem CID 57314039) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile.

Molecular Properties

Compound Name6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile
PubChem CID57314039
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile
SMILESC=CCc1c(OCCCC(S)CC#N)ccc(C(C)=O)c1O
InChIInChI=1S/C17H21NO3S/c1-3-5-15-16(8-7-14(12(2)19)17(15)20)21-11-4-6-13(22)9-10-18/h3,7-8,13,20,22H,1,4-6,9,11H2,2H3
InChIKeyPNHXZPNNUYWSPK-UHFFFAOYSA-N
XLogP3.69
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid
CID 57114050
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 14820072
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
CID 15614920
sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 23662021
4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
CID 13458140
1-[3-(methoxymethoxy)-2-prop-2-enylphenyl]ethanone
CID 20590669

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile?
The IUPAC name of 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile (CID 57314039) is 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile.
What is the SMILES notation for 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile?
The canonical SMILES for 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile is C=CCc1c(OCCCC(S)CC#N)ccc(C(C)=O)c1O.
What is the InChIKey of 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile?
The InChIKey is PNHXZPNNUYWSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-5-15-16(8-7-14(12(2)19)17(15)20)21-11-4-6-13(22)9-10-18/h3,7-8,13,20,22H,1,4-6,9,11H2,2H3.
What are the key properties of 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile?
6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile has a molecular weight of 319.43 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-3-sulfanylhexanenitrile is sourced from PubChem (CID 57314039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).