S-(3-hydroxypentyl) ethanethioate

C7H14O2S — CID 130124835

IUPACS-(3-hydroxypentyl) ethanethioate
SMILESCCC(O)CCSC(C)=O
InChIInChI=1S/C7H14O2S/c1-3-7(9)4-5-10-6(2)8/h7,9H,3-5H2,1-2H3
InChIKeyFLCGNOWGEWHUNF-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.43
Rot. Bonds4

About S-(3-hydroxypentyl) ethanethioate

S-(3-hydroxypentyl) ethanethioate (PubChem CID 130124835) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is S-(3-hydroxypentyl) ethanethioate.

Molecular Properties

Compound NameS-(3-hydroxypentyl) ethanethioate
PubChem CID130124835
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC NameS-(3-hydroxypentyl) ethanethioate
SMILESCCC(O)CCSC(C)=O
InChIInChI=1S/C7H14O2S/c1-3-7(9)4-5-10-6(2)8/h7,9H,3-5H2,1-2H3
InChIKeyFLCGNOWGEWHUNF-UHFFFAOYSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxypentyl) ethanethioate?
The IUPAC name of S-(3-hydroxypentyl) ethanethioate (CID 130124835) is S-(3-hydroxypentyl) ethanethioate.
What is the SMILES notation for S-(3-hydroxypentyl) ethanethioate?
The canonical SMILES for S-(3-hydroxypentyl) ethanethioate is CCC(O)CCSC(C)=O.
What is the InChIKey of S-(3-hydroxypentyl) ethanethioate?
The InChIKey is FLCGNOWGEWHUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-7(9)4-5-10-6(2)8/h7,9H,3-5H2,1-2H3.
What are the key properties of S-(3-hydroxypentyl) ethanethioate?
S-(3-hydroxypentyl) ethanethioate has a molecular weight of 162.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxypentyl) ethanethioate is sourced from PubChem (CID 130124835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).