1-ethoxyhexyl 2-sulfanylheptanoate

C15H30O3S — CID 18962164

IUPAC1-ethoxyhexyl 2-sulfanylheptanoate
SMILESCCCCCC(OCC)OC(=O)C(S)CCCCC
InChIInChI=1S/C15H30O3S/c1-4-7-9-11-13(19)15(16)18-14(17-6-3)12-10-8-5-2/h13-14,19H,4-12H2,1-3H3
InChIKeyFQCNIVOXCPARDQ-UHFFFAOYSA-N
MW290.47 g/mol
LogP4.35
Rot. Bonds12

About 1-ethoxyhexyl 2-sulfanylheptanoate

1-ethoxyhexyl 2-sulfanylheptanoate (PubChem CID 18962164) has the molecular formula C15H30O3S and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-ethoxyhexyl 2-sulfanylheptanoate.

Molecular Properties

Compound Name1-ethoxyhexyl 2-sulfanylheptanoate
PubChem CID18962164
Molecular FormulaC15H30O3S
Molecular Weight290.47 g/mol
Exact Mass290.19
IUPAC Name1-ethoxyhexyl 2-sulfanylheptanoate
SMILESCCCCCC(OCC)OC(=O)C(S)CCCCC
InChIInChI=1S/C15H30O3S/c1-4-7-9-11-13(19)15(16)18-14(17-6-3)12-10-8-5-2/h13-14,19H,4-12H2,1-3H3
InChIKeyFQCNIVOXCPARDQ-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethoxybutyl 2-sulfanylpentanoate
CID 18962185
1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate
CID 91383301
methyl 2-sulfanylundecanoate
CID 90343263
octyl 2-sulfanyldecanoate;stannane
CID 173438957
1-ethoxybutyl hexanoate
CID 87361313
(2R)-2-sulfanyloctanamide
CID 141157978
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
2-sulfanylheptanoate
CID 22594709
1-acetyloxytetradecyl acetate
CID 88785738
2-sulfanylicosanoic acid
CID 18417186
1-ethoxybutyl ethyl carbonate
CID 87247979
gold;octan-3-yl 2-sulfanylacetate
CID 87502462

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyhexyl 2-sulfanylheptanoate?
The IUPAC name of 1-ethoxyhexyl 2-sulfanylheptanoate (CID 18962164) is 1-ethoxyhexyl 2-sulfanylheptanoate.
What is the SMILES notation for 1-ethoxyhexyl 2-sulfanylheptanoate?
The canonical SMILES for 1-ethoxyhexyl 2-sulfanylheptanoate is CCCCCC(OCC)OC(=O)C(S)CCCCC.
What is the InChIKey of 1-ethoxyhexyl 2-sulfanylheptanoate?
The InChIKey is FQCNIVOXCPARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S/c1-4-7-9-11-13(19)15(16)18-14(17-6-3)12-10-8-5-2/h13-14,19H,4-12H2,1-3H3.
What are the key properties of 1-ethoxyhexyl 2-sulfanylheptanoate?
1-ethoxyhexyl 2-sulfanylheptanoate has a molecular weight of 290.47 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyhexyl 2-sulfanylheptanoate is sourced from PubChem (CID 18962164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).