7-ethylsulfanyl-3-methylheptan-2-one

C10H20OS — CID 12668630

IUPAC7-ethylsulfanyl-3-methylheptan-2-one
SMILESCCSCCCCC(C)C(C)=O
InChIInChI=1S/C10H20OS/c1-4-12-8-6-5-7-9(2)10(3)11/h9H,4-8H2,1-3H3
InChIKeyCXLZGWDSDHPDAA-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.13
Rot. Bonds7

About 7-ethylsulfanyl-3-methylheptan-2-one

7-ethylsulfanyl-3-methylheptan-2-one (PubChem CID 12668630) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 7-ethylsulfanyl-3-methylheptan-2-one.

Molecular Properties

Compound Name7-ethylsulfanyl-3-methylheptan-2-one
PubChem CID12668630
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name7-ethylsulfanyl-3-methylheptan-2-one
SMILESCCSCCCCC(C)C(C)=O
InChIInChI=1S/C10H20OS/c1-4-12-8-6-5-7-9(2)10(3)11/h9H,4-8H2,1-3H3
InChIKeyCXLZGWDSDHPDAA-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.13
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 7-ethylsulfanyl-3-methylheptan-2-one?
The IUPAC name of 7-ethylsulfanyl-3-methylheptan-2-one (CID 12668630) is 7-ethylsulfanyl-3-methylheptan-2-one.
What is the SMILES notation for 7-ethylsulfanyl-3-methylheptan-2-one?
The canonical SMILES for 7-ethylsulfanyl-3-methylheptan-2-one is CCSCCCCC(C)C(C)=O.
What is the InChIKey of 7-ethylsulfanyl-3-methylheptan-2-one?
The InChIKey is CXLZGWDSDHPDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-4-12-8-6-5-7-9(2)10(3)11/h9H,4-8H2,1-3H3.
What are the key properties of 7-ethylsulfanyl-3-methylheptan-2-one?
7-ethylsulfanyl-3-methylheptan-2-one has a molecular weight of 188.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-3-methylheptan-2-one is sourced from PubChem (CID 12668630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).