4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate

C19H28O4S — CID 91716743

IUPAC4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C19H28O4S/c1-3-4-5-6-7-8-15-22-18(20)13-14-19(21)23-16-9-11-17(24-2)12-10-16/h9-12H,3-8,13-15H2,1-2H3
InChIKeyJGLYAKVURVWGFJ-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.00
Rot. Bonds12

About 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate

4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate (PubChem CID 91716743) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate.

Molecular Properties

Compound Name4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
PubChem CID91716743
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C19H28O4S/c1-3-4-5-6-7-8-15-22-18(20)13-14-19(21)23-16-9-11-17(24-2)12-10-16/h9-12H,3-8,13-15H2,1-2H3
InChIKeyJGLYAKVURVWGFJ-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
CID 91716749
(4-methylsulfanylphenyl) nonanoate
CID 130419793
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate?
The IUPAC name of 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate (CID 91716743) is 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate.
What is the SMILES notation for 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate?
The canonical SMILES for 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate is CCCCCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1.
What is the InChIKey of 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate?
The InChIKey is JGLYAKVURVWGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S/c1-3-4-5-6-7-8-15-22-18(20)13-14-19(21)23-16-9-11-17(24-2)12-10-16/h9-12H,3-8,13-15H2,1-2H3.
What are the key properties of 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate?
4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate has a molecular weight of 352.50 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate is sourced from PubChem (CID 91716743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).