(3-ethylsulfanyl-4-oxohexyl) acetate

C10H18O3S — CID 134877654

IUPAC(3-ethylsulfanyl-4-oxohexyl) acetate
SMILESCCSC(CCOC(C)=O)C(=O)CC
InChIInChI=1S/C10H18O3S/c1-4-9(12)10(14-5-2)6-7-13-8(3)11/h10H,4-7H2,1-3H3
InChIKeyDNEHLTQMMJBKCK-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.04
Rot. Bonds7

About (3-ethylsulfanyl-4-oxohexyl) acetate

(3-ethylsulfanyl-4-oxohexyl) acetate (PubChem CID 134877654) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (3-ethylsulfanyl-4-oxohexyl) acetate.

Molecular Properties

Compound Name(3-ethylsulfanyl-4-oxohexyl) acetate
PubChem CID134877654
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(3-ethylsulfanyl-4-oxohexyl) acetate
SMILESCCSC(CCOC(C)=O)C(=O)CC
InChIInChI=1S/C10H18O3S/c1-4-9(12)10(14-5-2)6-7-13-8(3)11/h10H,4-7H2,1-3H3
InChIKeyDNEHLTQMMJBKCK-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfanyl-4-oxohexyl) acetate?
The IUPAC name of (3-ethylsulfanyl-4-oxohexyl) acetate (CID 134877654) is (3-ethylsulfanyl-4-oxohexyl) acetate.
What is the SMILES notation for (3-ethylsulfanyl-4-oxohexyl) acetate?
The canonical SMILES for (3-ethylsulfanyl-4-oxohexyl) acetate is CCSC(CCOC(C)=O)C(=O)CC.
What is the InChIKey of (3-ethylsulfanyl-4-oxohexyl) acetate?
The InChIKey is DNEHLTQMMJBKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-9(12)10(14-5-2)6-7-13-8(3)11/h10H,4-7H2,1-3H3.
What are the key properties of (3-ethylsulfanyl-4-oxohexyl) acetate?
(3-ethylsulfanyl-4-oxohexyl) acetate has a molecular weight of 218.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfanyl-4-oxohexyl) acetate is sourced from PubChem (CID 134877654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).