butyl 2-ethanethioylsulfanylpropanoate

C9H16O2S2 — CID 20760685

IUPACbutyl 2-ethanethioylsulfanylpropanoate
SMILESCCCCOC(=O)C(C)SC(C)=S
InChIInChI=1S/C9H16O2S2/c1-4-5-6-11-9(10)7(2)13-8(3)12/h7H,4-6H2,1-3H3
InChIKeyQRTGJJGNMYWVML-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.80
Rot. Bonds5

About butyl 2-ethanethioylsulfanylpropanoate

butyl 2-ethanethioylsulfanylpropanoate (PubChem CID 20760685) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is butyl 2-ethanethioylsulfanylpropanoate.

Molecular Properties

Compound Namebutyl 2-ethanethioylsulfanylpropanoate
PubChem CID20760685
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Namebutyl 2-ethanethioylsulfanylpropanoate
SMILESCCCCOC(=O)C(C)SC(C)=S
InChIInChI=1S/C9H16O2S2/c1-4-5-6-11-9(10)7(2)13-8(3)12/h7H,4-6H2,1-3H3
InChIKeyQRTGJJGNMYWVML-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-ethanethioylsulfanylpropanoate?
The IUPAC name of butyl 2-ethanethioylsulfanylpropanoate (CID 20760685) is butyl 2-ethanethioylsulfanylpropanoate.
What is the SMILES notation for butyl 2-ethanethioylsulfanylpropanoate?
The canonical SMILES for butyl 2-ethanethioylsulfanylpropanoate is CCCCOC(=O)C(C)SC(C)=S.
What is the InChIKey of butyl 2-ethanethioylsulfanylpropanoate?
The InChIKey is QRTGJJGNMYWVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-4-5-6-11-9(10)7(2)13-8(3)12/h7H,4-6H2,1-3H3.
What are the key properties of butyl 2-ethanethioylsulfanylpropanoate?
butyl 2-ethanethioylsulfanylpropanoate has a molecular weight of 220.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethanethioylsulfanylpropanoate is sourced from PubChem (CID 20760685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).