(4-methylsulfanylphenyl) nonanoate

C16H24O2S — CID 130419793

IUPAC(4-methylsulfanylphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C16H24O2S/c1-3-4-5-6-7-8-9-16(17)18-14-10-12-15(19-2)13-11-14/h10-13H,3-9H2,1-2H3
InChIKeyBJKAXCDYMXXUGY-UHFFFAOYSA-N
MW280.43 g/mol
LogP5.06
Rot. Bonds9

About (4-methylsulfanylphenyl) nonanoate

(4-methylsulfanylphenyl) nonanoate (PubChem CID 130419793) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) nonanoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) nonanoate
PubChem CID130419793
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name(4-methylsulfanylphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C16H24O2S/c1-3-4-5-6-7-8-9-16(17)18-14-10-12-15(19-2)13-11-14/h10-13H,3-9H2,1-2H3
InChIKeyBJKAXCDYMXXUGY-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
CID 91716743
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
CID 91716749
[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
CID 71677174
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
(4-phenylsulfanylphenyl) octanoate
CID 173421356
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl hexapentacontanoate
CID 139682998

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl) nonanoate?
The IUPAC name of (4-methylsulfanylphenyl) nonanoate (CID 130419793) is (4-methylsulfanylphenyl) nonanoate.
What is the SMILES notation for (4-methylsulfanylphenyl) nonanoate?
The canonical SMILES for (4-methylsulfanylphenyl) nonanoate is CCCCCCCCC(=O)Oc1ccc(SC)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) nonanoate?
The InChIKey is BJKAXCDYMXXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-3-4-5-6-7-8-9-16(17)18-14-10-12-15(19-2)13-11-14/h10-13H,3-9H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl) nonanoate?
(4-methylsulfanylphenyl) nonanoate has a molecular weight of 280.43 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) nonanoate is sourced from PubChem (CID 130419793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).