CID 89085606

C14H19BO3S — CID 89085606

IUPAC—
SMILES[B]CCCSc1ccc(OCC(=O)OCC)c(C)c1
InChIInChI=1S/C14H19BO3S/c1-3-17-14(16)10-18-13-6-5-12(9-11(13)2)19-8-4-7-15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyXFUZRJYOQXOMMY-UHFFFAOYSA-N
MW278.18 g/mol
LogP3.01
Rot. Bonds8

About CID 89085606

CID 89085606 (PubChem CID 89085606) has the molecular formula C14H19BO3S and a molecular weight of 278.18 g/mol.

Molecular Properties

Compound NameCID 89085606
PubChem CID89085606
Molecular FormulaC14H19BO3S
Molecular Weight278.18 g/mol
Exact Mass278.11
IUPAC Name—
SMILES[B]CCCSc1ccc(OCC(=O)OCC)c(C)c1
InChIInChI=1S/C14H19BO3S/c1-3-17-14(16)10-18-13-6-5-12(9-11(13)2)19-8-4-7-15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyXFUZRJYOQXOMMY-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
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ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
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ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
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ethyl 2-(4-chloro-2-methylphenoxy)acetate
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ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
ethyl 2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenoxy]acetate
CID 58918003
ethyl 2-[4-[(2R)-1-(3,3-dimethylbutanoylamino)propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58712950
tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 68743602
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940

Frequently Asked Questions

What is the IUPAC name of CID 89085606?
The IUPAC name of CID 89085606 (CID 89085606) is not available.
What is the SMILES notation for CID 89085606?
The canonical SMILES for CID 89085606 is [B]CCCSc1ccc(OCC(=O)OCC)c(C)c1.
What is the InChIKey of CID 89085606?
The InChIKey is XFUZRJYOQXOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO3S/c1-3-17-14(16)10-18-13-6-5-12(9-11(13)2)19-8-4-7-15/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of CID 89085606?
CID 89085606 has a molecular weight of 278.18 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89085606 is sourced from PubChem (CID 89085606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).