ethyl 6-(3-sulfanylphenyl)hexanoate

C14H20O2S — CID 163434844

IUPACethyl 6-(3-sulfanylphenyl)hexanoate
SMILESCCOC(=O)CCCCCc1cccc(S)c1
InChIInChI=1S/C14H20O2S/c1-2-16-14(15)10-5-3-4-7-12-8-6-9-13(17)11-12/h6,8-9,11,17H,2-5,7,10H2,1H3
InChIKeyATOVNJFQOLNNFC-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.64
Rot. Bonds7

About ethyl 6-(3-sulfanylphenyl)hexanoate

ethyl 6-(3-sulfanylphenyl)hexanoate (PubChem CID 163434844) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is ethyl 6-(3-sulfanylphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(3-sulfanylphenyl)hexanoate
PubChem CID163434844
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Nameethyl 6-(3-sulfanylphenyl)hexanoate
SMILESCCOC(=O)CCCCCc1cccc(S)c1
InChIInChI=1S/C14H20O2S/c1-2-16-14(15)10-5-3-4-7-12-8-6-9-13(17)11-12/h6,8-9,11,17H,2-5,7,10H2,1H3
InChIKeyATOVNJFQOLNNFC-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 6-(3-methanethioylphenyl)hexanoate
CID 143474698
ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-sulfanylphenyl)hexanoate?
The IUPAC name of ethyl 6-(3-sulfanylphenyl)hexanoate (CID 163434844) is ethyl 6-(3-sulfanylphenyl)hexanoate.
What is the SMILES notation for ethyl 6-(3-sulfanylphenyl)hexanoate?
The canonical SMILES for ethyl 6-(3-sulfanylphenyl)hexanoate is CCOC(=O)CCCCCc1cccc(S)c1.
What is the InChIKey of ethyl 6-(3-sulfanylphenyl)hexanoate?
The InChIKey is ATOVNJFQOLNNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-2-16-14(15)10-5-3-4-7-12-8-6-9-13(17)11-12/h6,8-9,11,17H,2-5,7,10H2,1H3.
What are the key properties of ethyl 6-(3-sulfanylphenyl)hexanoate?
ethyl 6-(3-sulfanylphenyl)hexanoate has a molecular weight of 252.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-sulfanylphenyl)hexanoate is sourced from PubChem (CID 163434844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).