2-ethylsulfanylcarbothioylsulfanylpropanal

C6H10OS3 — CID 175840880

IUPAC2-ethylsulfanylcarbothioylsulfanylpropanal
SMILESCCSC(=S)SC(C)C=O
InChIInChI=1S/C6H10OS3/c1-3-9-6(8)10-5(2)4-7/h4-5H,3H2,1-2H3
InChIKeyKHPYUMRAJHVQBX-UHFFFAOYSA-N
MW194.35 g/mol
LogP2.35
Rot. Bonds3

About 2-ethylsulfanylcarbothioylsulfanylpropanal

2-ethylsulfanylcarbothioylsulfanylpropanal (PubChem CID 175840880) has the molecular formula C6H10OS3 and a molecular weight of 194.35 g/mol. Its IUPAC name is 2-ethylsulfanylcarbothioylsulfanylpropanal.

Molecular Properties

Compound Name2-ethylsulfanylcarbothioylsulfanylpropanal
PubChem CID175840880
Molecular FormulaC6H10OS3
Molecular Weight194.35 g/mol
Exact Mass193.99
IUPAC Name2-ethylsulfanylcarbothioylsulfanylpropanal
SMILESCCSC(=S)SC(C)C=O
InChIInChI=1S/C6H10OS3/c1-3-9-6(8)10-5(2)4-7/h4-5H,3H2,1-2H3
InChIKeyKHPYUMRAJHVQBX-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcarbothioylsulfanylpropanal?
The IUPAC name of 2-ethylsulfanylcarbothioylsulfanylpropanal (CID 175840880) is 2-ethylsulfanylcarbothioylsulfanylpropanal.
What is the SMILES notation for 2-ethylsulfanylcarbothioylsulfanylpropanal?
The canonical SMILES for 2-ethylsulfanylcarbothioylsulfanylpropanal is CCSC(=S)SC(C)C=O.
What is the InChIKey of 2-ethylsulfanylcarbothioylsulfanylpropanal?
The InChIKey is KHPYUMRAJHVQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS3/c1-3-9-6(8)10-5(2)4-7/h4-5H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanylcarbothioylsulfanylpropanal?
2-ethylsulfanylcarbothioylsulfanylpropanal has a molecular weight of 194.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcarbothioylsulfanylpropanal is sourced from PubChem (CID 175840880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).