1-ethoxybutyl 2-sulfanylpentanoate

C11H22O3S — CID 18962185

IUPAC1-ethoxybutyl 2-sulfanylpentanoate
SMILESCCCC(OCC)OC(=O)C(S)CCC
InChIInChI=1S/C11H22O3S/c1-4-7-9(15)11(12)14-10(8-5-2)13-6-3/h9-10,15H,4-8H2,1-3H3
InChIKeyIIEZASOOTFPNHA-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.79
Rot. Bonds8

About 1-ethoxybutyl 2-sulfanylpentanoate

1-ethoxybutyl 2-sulfanylpentanoate (PubChem CID 18962185) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-ethoxybutyl 2-sulfanylpentanoate.

Molecular Properties

Compound Name1-ethoxybutyl 2-sulfanylpentanoate
PubChem CID18962185
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name1-ethoxybutyl 2-sulfanylpentanoate
SMILESCCCC(OCC)OC(=O)C(S)CCC
InChIInChI=1S/C11H22O3S/c1-4-7-9(15)11(12)14-10(8-5-2)13-6-3/h9-10,15H,4-8H2,1-3H3
InChIKeyIIEZASOOTFPNHA-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethoxyhexyl 2-sulfanylheptanoate
CID 18962164
1-ethoxybutyl ethyl carbonate
CID 87247979
1-ethoxybutyl hexanoate
CID 87361313
2-methylpropyl 2-sulfanylpentanoate
CID 87341273
1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate
CID 91383301
1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate
CID 141353463
1-methoxybutyl 2-hydroxy-3-methoxyhexanoate
CID 139900400
1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87175182
bis(1-ethoxybutoxy)-oxoazanium
CID 57161753
1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
CID 87208310
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775

Frequently Asked Questions

What is the IUPAC name of 1-ethoxybutyl 2-sulfanylpentanoate?
The IUPAC name of 1-ethoxybutyl 2-sulfanylpentanoate (CID 18962185) is 1-ethoxybutyl 2-sulfanylpentanoate.
What is the SMILES notation for 1-ethoxybutyl 2-sulfanylpentanoate?
The canonical SMILES for 1-ethoxybutyl 2-sulfanylpentanoate is CCCC(OCC)OC(=O)C(S)CCC.
What is the InChIKey of 1-ethoxybutyl 2-sulfanylpentanoate?
The InChIKey is IIEZASOOTFPNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-7-9(15)11(12)14-10(8-5-2)13-6-3/h9-10,15H,4-8H2,1-3H3.
What are the key properties of 1-ethoxybutyl 2-sulfanylpentanoate?
1-ethoxybutyl 2-sulfanylpentanoate has a molecular weight of 234.36 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybutyl 2-sulfanylpentanoate is sourced from PubChem (CID 18962185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).