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

C16H22O4S — CID 91716749

IUPAC4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C16H22O4S/c1-3-4-5-12-19-15(17)10-11-16(18)20-13-6-8-14(21-2)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyZUCNASGCTWDBLR-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.83
Rot. Bonds9

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

4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate (PubChem CID 91716749) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate.

Molecular Properties

Compound Name4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
PubChem CID91716749
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C16H22O4S/c1-3-4-5-12-19-15(17)10-11-16(18)20-13-6-8-14(21-2)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyZUCNASGCTWDBLR-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.83
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
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
(4-methylsulfanylphenyl) nonanoate
CID 130419793
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716758

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate?
The IUPAC name of 4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate (CID 91716749) is 4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate.
What is the SMILES notation for 4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate?
The canonical SMILES for 4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate is CCCCCOC(=O)CCC(=O)Oc1ccc(SC)cc1.
What is the InChIKey of 4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate?
The InChIKey is ZUCNASGCTWDBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-3-4-5-12-19-15(17)10-11-16(18)20-13-6-8-14(21-2)9-7-13/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate?
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate has a molecular weight of 310.41 g/mol, XLogP of 3.83, 9 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-pentyl butanedioate is sourced from PubChem (CID 91716749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).