6-ethoxyhexyl 7-sulfanylheptanoate

C15H30O3S — CID 54496855

IUPAC6-ethoxyhexyl 7-sulfanylheptanoate
SMILESCCOCCCCCCOC(=O)CCCCCCS
InChIInChI=1S/C15H30O3S/c1-2-17-12-8-4-5-9-13-18-15(16)11-7-3-6-10-14-19/h19H,2-14H2,1H3
InChIKeyXZSKWGJBLKCSFL-UHFFFAOYSA-N
MW290.47 g/mol
LogP4.01
Rot. Bonds14

About 6-ethoxyhexyl 7-sulfanylheptanoate

6-ethoxyhexyl 7-sulfanylheptanoate (PubChem CID 54496855) has the molecular formula C15H30O3S and a molecular weight of 290.47 g/mol. Its IUPAC name is 6-ethoxyhexyl 7-sulfanylheptanoate.

Molecular Properties

Compound Name6-ethoxyhexyl 7-sulfanylheptanoate
PubChem CID54496855
Molecular FormulaC15H30O3S
Molecular Weight290.47 g/mol
Exact Mass290.19
IUPAC Name6-ethoxyhexyl 7-sulfanylheptanoate
SMILESCCOCCCCCCOC(=O)CCCCCCS
InChIInChI=1S/C15H30O3S/c1-2-17-12-8-4-5-9-13-18-15(16)11-7-3-6-10-14-19/h19H,2-14H2,1H3
InChIKeyXZSKWGJBLKCSFL-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

10-propoxydecyl 5-sulfanylpentanoate
CID 54025623
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
dodecyl 12-sulfanyldodecanoate
CID 91112425
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
octyl 18-ethoxyoctadecanoate
CID 88843598
8-sulfanyloctyl heptanoate
CID 19068332
octyl 5-ethoxypentanoate
CID 134561600
octyl 6-ethoxyhexanoate
CID 134561594
octyl 4-ethoxybutanoate
CID 134561601
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
CID 87459786

Frequently Asked Questions

What is the IUPAC name of 6-ethoxyhexyl 7-sulfanylheptanoate?
The IUPAC name of 6-ethoxyhexyl 7-sulfanylheptanoate (CID 54496855) is 6-ethoxyhexyl 7-sulfanylheptanoate.
What is the SMILES notation for 6-ethoxyhexyl 7-sulfanylheptanoate?
The canonical SMILES for 6-ethoxyhexyl 7-sulfanylheptanoate is CCOCCCCCCOC(=O)CCCCCCS.
What is the InChIKey of 6-ethoxyhexyl 7-sulfanylheptanoate?
The InChIKey is XZSKWGJBLKCSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S/c1-2-17-12-8-4-5-9-13-18-15(16)11-7-3-6-10-14-19/h19H,2-14H2,1H3.
What are the key properties of 6-ethoxyhexyl 7-sulfanylheptanoate?
6-ethoxyhexyl 7-sulfanylheptanoate has a molecular weight of 290.47 g/mol, XLogP of 4.01, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxyhexyl 7-sulfanylheptanoate is sourced from PubChem (CID 54496855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).