6-ethylsulfanyl-3-methylhexan-2-one

C9H18OS — CID 12668624

IUPAC6-ethylsulfanyl-3-methylhexan-2-one
SMILESCCSCCCC(C)C(C)=O
InChIInChI=1S/C9H18OS/c1-4-11-7-5-6-8(2)9(3)10/h8H,4-7H2,1-3H3
InChIKeyBJPQDFNXECLZTC-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.74
Rot. Bonds6

About 6-ethylsulfanyl-3-methylhexan-2-one

6-ethylsulfanyl-3-methylhexan-2-one (PubChem CID 12668624) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 6-ethylsulfanyl-3-methylhexan-2-one.

Molecular Properties

Compound Name6-ethylsulfanyl-3-methylhexan-2-one
PubChem CID12668624
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name6-ethylsulfanyl-3-methylhexan-2-one
SMILESCCSCCCC(C)C(C)=O
InChIInChI=1S/C9H18OS/c1-4-11-7-5-6-8(2)9(3)10/h8H,4-7H2,1-3H3
InChIKeyBJPQDFNXECLZTC-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.74
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 6-ethylsulfanyl-3-methylhexan-2-one?
The IUPAC name of 6-ethylsulfanyl-3-methylhexan-2-one (CID 12668624) is 6-ethylsulfanyl-3-methylhexan-2-one.
What is the SMILES notation for 6-ethylsulfanyl-3-methylhexan-2-one?
The canonical SMILES for 6-ethylsulfanyl-3-methylhexan-2-one is CCSCCCC(C)C(C)=O.
What is the InChIKey of 6-ethylsulfanyl-3-methylhexan-2-one?
The InChIKey is BJPQDFNXECLZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-11-7-5-6-8(2)9(3)10/h8H,4-7H2,1-3H3.
What are the key properties of 6-ethylsulfanyl-3-methylhexan-2-one?
6-ethylsulfanyl-3-methylhexan-2-one has a molecular weight of 174.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-3-methylhexan-2-one is sourced from PubChem (CID 12668624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).