ethyl 2-(5-hydroxypentylsulfanyl)acetate

C9H18O3S — CID 14536756

IUPACethyl 2-(5-hydroxypentylsulfanyl)acetate
SMILESCCOC(=O)CSCCCCCO
InChIInChI=1S/C9H18O3S/c1-2-12-9(11)8-13-7-5-3-4-6-10/h10H,2-8H2,1H3
InChIKeyYUHFOEKBHFJMDS-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.45
Rot. Bonds8

About ethyl 2-(5-hydroxypentylsulfanyl)acetate

ethyl 2-(5-hydroxypentylsulfanyl)acetate (PubChem CID 14536756) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is ethyl 2-(5-hydroxypentylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-hydroxypentylsulfanyl)acetate
PubChem CID14536756
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Nameethyl 2-(5-hydroxypentylsulfanyl)acetate
SMILESCCOC(=O)CSCCCCCO
InChIInChI=1S/C9H18O3S/c1-2-12-9(11)8-13-7-5-3-4-6-10/h10H,2-8H2,1H3
InChIKeyYUHFOEKBHFJMDS-UHFFFAOYSA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-hydroxypentylsulfanyl)acetate?
The IUPAC name of ethyl 2-(5-hydroxypentylsulfanyl)acetate (CID 14536756) is ethyl 2-(5-hydroxypentylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(5-hydroxypentylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(5-hydroxypentylsulfanyl)acetate is CCOC(=O)CSCCCCCO.
What is the InChIKey of ethyl 2-(5-hydroxypentylsulfanyl)acetate?
The InChIKey is YUHFOEKBHFJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-2-12-9(11)8-13-7-5-3-4-6-10/h10H,2-8H2,1H3.
What are the key properties of ethyl 2-(5-hydroxypentylsulfanyl)acetate?
ethyl 2-(5-hydroxypentylsulfanyl)acetate has a molecular weight of 206.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-hydroxypentylsulfanyl)acetate is sourced from PubChem (CID 14536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).