(5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate

C12H22O3S — CID 170320627

IUPAC(5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate
SMILESCCSC(C)C(C)C(C)C(C=O)OC(C)=O
InChIInChI=1S/C12H22O3S/c1-6-16-10(4)8(2)9(3)12(7-13)15-11(5)14/h7-10,12H,6H2,1-5H3
InChIKeyWXPADVYTXNBQAJ-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.53
Rot. Bonds7

About (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate

(5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate (PubChem CID 170320627) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate.

Molecular Properties

Compound Name(5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate
PubChem CID170320627
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name(5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate
SMILESCCSC(C)C(C)C(C)C(C=O)OC(C)=O
InChIInChI=1S/C12H22O3S/c1-6-16-10(4)8(2)9(3)12(7-13)15-11(5)14/h7-10,12H,6H2,1-5H3
InChIKeyWXPADVYTXNBQAJ-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate?
The IUPAC name of (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate (CID 170320627) is (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate.
What is the SMILES notation for (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate?
The canonical SMILES for (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate is CCSC(C)C(C)C(C)C(C=O)OC(C)=O.
What is the InChIKey of (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate?
The InChIKey is WXPADVYTXNBQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-6-16-10(4)8(2)9(3)12(7-13)15-11(5)14/h7-10,12H,6H2,1-5H3.
What are the key properties of (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate?
(5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate has a molecular weight of 246.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate is sourced from PubChem (CID 170320627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).