1-ethylsulfanylhexan-3-one

C8H16OS — CID 12530331

IUPAC1-ethylsulfanylhexan-3-one
SMILESCCCC(=O)CCSCC
InChIInChI=1S/C8H16OS/c1-3-5-8(9)6-7-10-4-2/h3-7H2,1-2H3
InChIKeyICCVMWPTVWZWGC-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.50
Rot. Bonds6

About 1-ethylsulfanylhexan-3-one

1-ethylsulfanylhexan-3-one (PubChem CID 12530331) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 1-ethylsulfanylhexan-3-one.

Molecular Properties

Compound Name1-ethylsulfanylhexan-3-one
PubChem CID12530331
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name1-ethylsulfanylhexan-3-one
SMILESCCCC(=O)CCSCC
InChIInChI=1S/C8H16OS/c1-3-5-8(9)6-7-10-4-2/h3-7H2,1-2H3
InChIKeyICCVMWPTVWZWGC-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-ethylsulfanylhexan-3-one?
The IUPAC name of 1-ethylsulfanylhexan-3-one (CID 12530331) is 1-ethylsulfanylhexan-3-one.
What is the SMILES notation for 1-ethylsulfanylhexan-3-one?
The canonical SMILES for 1-ethylsulfanylhexan-3-one is CCCC(=O)CCSCC.
What is the InChIKey of 1-ethylsulfanylhexan-3-one?
The InChIKey is ICCVMWPTVWZWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-5-8(9)6-7-10-4-2/h3-7H2,1-2H3.
What are the key properties of 1-ethylsulfanylhexan-3-one?
1-ethylsulfanylhexan-3-one has a molecular weight of 160.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylhexan-3-one is sourced from PubChem (CID 12530331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).