(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate

C9H18O3S — CID 162222814

IUPAC(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate
SMILESCCSC(O)CC(CC)OC(C)=O
InChIInChI=1S/C9H18O3S/c1-4-8(12-7(3)10)6-9(11)13-5-2/h8-9,11H,4-6H2,1-3H3
InChIKeyZUIXJZHPDOZWOZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.79
Rot. Bonds6

About (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate

(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate (PubChem CID 162222814) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate.

Molecular Properties

Compound Name(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate
PubChem CID162222814
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate
SMILESCCSC(O)CC(CC)OC(C)=O
InChIInChI=1S/C9H18O3S/c1-4-8(12-7(3)10)6-9(11)13-5-2/h8-9,11H,4-6H2,1-3H3
InChIKeyZUIXJZHPDOZWOZ-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate?
The IUPAC name of (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate (CID 162222814) is (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate.
What is the SMILES notation for (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate?
The canonical SMILES for (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate is CCSC(O)CC(CC)OC(C)=O.
What is the InChIKey of (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate?
The InChIKey is ZUIXJZHPDOZWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-8(12-7(3)10)6-9(11)13-5-2/h8-9,11H,4-6H2,1-3H3.
What are the key properties of (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate?
(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate has a molecular weight of 206.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate is sourced from PubChem (CID 162222814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).