2-(3-methoxypropylsulfanyl)pentan-3-one

C9H18O2S — CID 64868466

IUPAC2-(3-methoxypropylsulfanyl)pentan-3-one
SMILESCCC(=O)C(C)SCCCOC
InChIInChI=1S/C9H18O2S/c1-4-9(10)8(2)12-7-5-6-11-3/h8H,4-7H2,1-3H3
InChIKeyXQDOWNRTCOISLM-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.12
Rot. Bonds7

About 2-(3-methoxypropylsulfanyl)pentan-3-one

2-(3-methoxypropylsulfanyl)pentan-3-one (PubChem CID 64868466) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)pentan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)pentan-3-one
PubChem CID64868466
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-(3-methoxypropylsulfanyl)pentan-3-one
SMILESCCC(=O)C(C)SCCCOC
InChIInChI=1S/C9H18O2S/c1-4-9(10)8(2)12-7-5-6-11-3/h8H,4-7H2,1-3H3
InChIKeyXQDOWNRTCOISLM-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3-methoxypropylsulfanyl)pentan-3-one?
The IUPAC name of 2-(3-methoxypropylsulfanyl)pentan-3-one (CID 64868466) is 2-(3-methoxypropylsulfanyl)pentan-3-one.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)pentan-3-one?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)pentan-3-one is CCC(=O)C(C)SCCCOC.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)pentan-3-one?
The InChIKey is XQDOWNRTCOISLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-9(10)8(2)12-7-5-6-11-3/h8H,4-7H2,1-3H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)pentan-3-one?
2-(3-methoxypropylsulfanyl)pentan-3-one has a molecular weight of 190.31 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)pentan-3-one is sourced from PubChem (CID 64868466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).