ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate

C16H24O2S — CID 143472880

IUPACethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
SMILESCCOC(=O)CCCCCc1ccc(CSC)cc1
InChIInChI=1S/C16H24O2S/c1-3-18-16(17)8-6-4-5-7-14-9-11-15(12-10-14)13-19-2/h9-12H,3-8,13H2,1-2H3
InChIKeyCVNMQZKMGCUFPH-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.22
Rot. Bonds9

About ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate

ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate (PubChem CID 143472880) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
PubChem CID143472880
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Nameethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
SMILESCCOC(=O)CCCCCc1ccc(CSC)cc1
InChIInChI=1S/C16H24O2S/c1-3-18-16(17)8-6-4-5-7-14-9-11-15(12-10-14)13-19-2/h9-12H,3-8,13H2,1-2H3
InChIKeyCVNMQZKMGCUFPH-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate
CID 19905466
ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
ethyl 5-(4-prop-2-enoxyphenyl)pentanoate
CID 159399801
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate?
The IUPAC name of ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate (CID 143472880) is ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate.
What is the SMILES notation for ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate?
The canonical SMILES for ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate is CCOC(=O)CCCCCc1ccc(CSC)cc1.
What is the InChIKey of ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate?
The InChIKey is CVNMQZKMGCUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-3-18-16(17)8-6-4-5-7-14-9-11-15(12-10-14)13-19-2/h9-12H,3-8,13H2,1-2H3.
What are the key properties of ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate?
ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate has a molecular weight of 280.43 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate is sourced from PubChem (CID 143472880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).