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

C17H24O4S — CID 91716750

IUPAC1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C17H24O4S/c1-3-4-5-6-13-20-16(18)11-12-17(19)21-14-7-9-15(22-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3
InChIKeyXOGWYJSAKKRQAF-UHFFFAOYSA-N
MW324.44 g/mol
LogP4.22
Rot. Bonds10

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

1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate (PubChem CID 91716750) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
PubChem CID91716750
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C17H24O4S/c1-3-4-5-6-13-20-16(18)11-12-17(19)21-14-7-9-15(22-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3
InChIKeyXOGWYJSAKKRQAF-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.22
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

4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
CID 91716743
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
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate?
The IUPAC name of 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate (CID 91716750) is 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate?
The canonical SMILES for 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate is CCCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1.
What is the InChIKey of 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate?
The InChIKey is XOGWYJSAKKRQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-3-4-5-6-13-20-16(18)11-12-17(19)21-14-7-9-15(22-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate?
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate has a molecular weight of 324.44 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate is sourced from PubChem (CID 91716750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).