O-pentan-3-yl ethanethioate

C7H14OS — CID 162414085

IUPACO-pentan-3-yl ethanethioate
SMILESCCC(CC)OC(C)=S
InChIInChI=1S/C7H14OS/c1-4-7(5-2)8-6(3)9/h7H,4-5H2,1-3H3
InChIKeyUGBCLEORZDUHBR-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.54
Rot. Bonds3

About O-pentan-3-yl ethanethioate

O-pentan-3-yl ethanethioate (PubChem CID 162414085) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is O-pentan-3-yl ethanethioate.

Molecular Properties

Compound NameO-pentan-3-yl ethanethioate
PubChem CID162414085
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC NameO-pentan-3-yl ethanethioate
SMILESCCC(CC)OC(C)=S
InChIInChI=1S/C7H14OS/c1-4-7(5-2)8-6(3)9/h7H,4-5H2,1-3H3
InChIKeyUGBCLEORZDUHBR-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-pentan-3-yl ethanethioate?
The IUPAC name of O-pentan-3-yl ethanethioate (CID 162414085) is O-pentan-3-yl ethanethioate.
What is the SMILES notation for O-pentan-3-yl ethanethioate?
The canonical SMILES for O-pentan-3-yl ethanethioate is CCC(CC)OC(C)=S.
What is the InChIKey of O-pentan-3-yl ethanethioate?
The InChIKey is UGBCLEORZDUHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-4-7(5-2)8-6(3)9/h7H,4-5H2,1-3H3.
What are the key properties of O-pentan-3-yl ethanethioate?
O-pentan-3-yl ethanethioate has a molecular weight of 146.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-pentan-3-yl ethanethioate is sourced from PubChem (CID 162414085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).