ethyl 6-(3-methanethioylphenyl)hexanoate

C15H20O2S — CID 143474698

IUPACethyl 6-(3-methanethioylphenyl)hexanoate
SMILESCCOC(=O)CCCCCc1cccc(C=S)c1
InChIInChI=1S/C15H20O2S/c1-2-17-15(16)10-5-3-4-7-13-8-6-9-14(11-13)12-18/h6,8-9,11-12H,2-5,7,10H2,1H3
InChIKeyFVOVATFVXUNMGU-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.70
Rot. Bonds8

About ethyl 6-(3-methanethioylphenyl)hexanoate

ethyl 6-(3-methanethioylphenyl)hexanoate (PubChem CID 143474698) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is ethyl 6-(3-methanethioylphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(3-methanethioylphenyl)hexanoate
PubChem CID143474698
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Nameethyl 6-(3-methanethioylphenyl)hexanoate
SMILESCCOC(=O)CCCCCc1cccc(C=S)c1
InChIInChI=1S/C15H20O2S/c1-2-17-15(16)10-5-3-4-7-13-8-6-9-14(11-13)12-18/h6,8-9,11-12H,2-5,7,10H2,1H3
InChIKeyFVOVATFVXUNMGU-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
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 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate
CID 91383142
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-methanethioylphenyl)hexanoate?
The IUPAC name of ethyl 6-(3-methanethioylphenyl)hexanoate (CID 143474698) is ethyl 6-(3-methanethioylphenyl)hexanoate.
What is the SMILES notation for ethyl 6-(3-methanethioylphenyl)hexanoate?
The canonical SMILES for ethyl 6-(3-methanethioylphenyl)hexanoate is CCOC(=O)CCCCCc1cccc(C=S)c1.
What is the InChIKey of ethyl 6-(3-methanethioylphenyl)hexanoate?
The InChIKey is FVOVATFVXUNMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-2-17-15(16)10-5-3-4-7-13-8-6-9-14(11-13)12-18/h6,8-9,11-12H,2-5,7,10H2,1H3.
What are the key properties of ethyl 6-(3-methanethioylphenyl)hexanoate?
ethyl 6-(3-methanethioylphenyl)hexanoate has a molecular weight of 264.39 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methanethioylphenyl)hexanoate is sourced from PubChem (CID 143474698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).