3-ethyl-2-sulfanylideneheptan-4-one

C9H16OS — CID 22766234

IUPAC3-ethyl-2-sulfanylideneheptan-4-one
SMILESCCCC(=O)C(CC)C(C)=S
InChIInChI=1S/C9H16OS/c1-4-6-9(10)8(5-2)7(3)11/h8H,4-6H2,1-3H3
InChIKeyQYWSSZNEHJVIRE-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.77
Rot. Bonds5

About 3-ethyl-2-sulfanylideneheptan-4-one

3-ethyl-2-sulfanylideneheptan-4-one (PubChem CID 22766234) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylideneheptan-4-one.

Molecular Properties

Compound Name3-ethyl-2-sulfanylideneheptan-4-one
PubChem CID22766234
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-ethyl-2-sulfanylideneheptan-4-one
SMILESCCCC(=O)C(CC)C(C)=S
InChIInChI=1S/C9H16OS/c1-4-6-9(10)8(5-2)7(3)11/h8H,4-6H2,1-3H3
InChIKeyQYWSSZNEHJVIRE-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-sulfanylideneheptan-4-one?
The IUPAC name of 3-ethyl-2-sulfanylideneheptan-4-one (CID 22766234) is 3-ethyl-2-sulfanylideneheptan-4-one.
What is the SMILES notation for 3-ethyl-2-sulfanylideneheptan-4-one?
The canonical SMILES for 3-ethyl-2-sulfanylideneheptan-4-one is CCCC(=O)C(CC)C(C)=S.
What is the InChIKey of 3-ethyl-2-sulfanylideneheptan-4-one?
The InChIKey is QYWSSZNEHJVIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-6-9(10)8(5-2)7(3)11/h8H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-2-sulfanylideneheptan-4-one?
3-ethyl-2-sulfanylideneheptan-4-one has a molecular weight of 172.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylideneheptan-4-one is sourced from PubChem (CID 22766234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).