(4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate

C27H34O4S2 — CID 122603841

IUPAC(4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCCCCCC(OC(=O)C(O)(c1cccs1)c1cccs1)C(C)CCCOc1ccccc1
InChIInChI=1S/C27H34O4S2/c1-3-4-6-15-23(21(2)12-9-18-30-22-13-7-5-8-14-22)31-26(28)27(29,24-16-10-19-32-24)25-17-11-20-33-25/h5,7-8,10-11,13-14,16-17,19-21,23,29H,3-4,6,9,12,15,18H2,1-2H3
InChIKeyKDVPLEGDWJDTJD-UHFFFAOYSA-N
MW486.70 g/mol
LogP7.03
Rot. Bonds14

About (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate

(4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 122603841) has the molecular formula C27H34O4S2 and a molecular weight of 486.70 g/mol. Its IUPAC name is (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name(4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID122603841
Molecular FormulaC27H34O4S2
Molecular Weight486.70 g/mol
Exact Mass486.19
IUPAC Name(4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCCCCCC(OC(=O)C(O)(c1cccs1)c1cccs1)C(C)CCCOc1ccccc1
InChIInChI=1S/C27H34O4S2/c1-3-4-6-15-23(21(2)12-9-18-30-22-13-7-5-8-14-22)31-26(28)27(29,24-16-10-19-32-24)25-17-11-20-33-25/h5,7-8,10-11,13-14,16-17,19-21,23,29H,3-4,6,9,12,15,18H2,1-2H3
InChIKeyKDVPLEGDWJDTJD-UHFFFAOYSA-N
XLogP7.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-thiophen-2-ylpropyl)-2-methyl-4-phenoxybutanamide
CID 111519603
[(3R)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 10437245
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 157187766
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
acetic acid;butoxybenzene
CID 162338086
2-ethyl-5-phenoxypentanoic acid
CID 62936111
4-methyl-7-phenoxyheptan-3-ol
CID 63562397
4-phenoxy-1-thiophen-2-ylbutan-1-ol
CID 114990149
4-(trifluoromethyl)dodecoxybenzene
CID 122389329
2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 122603841) is (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate is CCCCCC(OC(=O)C(O)(c1cccs1)c1cccs1)C(C)CCCOc1ccccc1.
What is the InChIKey of (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is KDVPLEGDWJDTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4S2/c1-3-4-6-15-23(21(2)12-9-18-30-22-13-7-5-8-14-22)31-26(28)27(29,24-16-10-19-32-24)25-17-11-20-33-25/h5,7-8,10-11,13-14,16-17,19-21,23,29H,3-4,6,9,12,15,18H2,1-2H3.
What are the key properties of (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate?
(4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 486.70 g/mol, XLogP of 7.03, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 122603841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).