2-pentylsulfanyloxan-4-one

C10H18O2S — CID 20569319

IUPAC2-pentylsulfanyloxan-4-one
SMILESCCCCCSC1CC(=O)CCO1
InChIInChI=1S/C10H18O2S/c1-2-3-4-7-13-10-8-9(11)5-6-12-10/h10H,2-8H2,1H3
InChIKeyIKLCMSZDKPBVLB-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.62
Rot. Bonds5

About 2-pentylsulfanyloxan-4-one

2-pentylsulfanyloxan-4-one (PubChem CID 20569319) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-pentylsulfanyloxan-4-one.

Molecular Properties

Compound Name2-pentylsulfanyloxan-4-one
PubChem CID20569319
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-pentylsulfanyloxan-4-one
SMILESCCCCCSC1CC(=O)CCO1
InChIInChI=1S/C10H18O2S/c1-2-3-4-7-13-10-8-9(11)5-6-12-10/h10H,2-8H2,1H3
InChIKeyIKLCMSZDKPBVLB-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.62
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-pentylsulfanyloxan-4-one?
The IUPAC name of 2-pentylsulfanyloxan-4-one (CID 20569319) is 2-pentylsulfanyloxan-4-one.
What is the SMILES notation for 2-pentylsulfanyloxan-4-one?
The canonical SMILES for 2-pentylsulfanyloxan-4-one is CCCCCSC1CC(=O)CCO1.
What is the InChIKey of 2-pentylsulfanyloxan-4-one?
The InChIKey is IKLCMSZDKPBVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-3-4-7-13-10-8-9(11)5-6-12-10/h10H,2-8H2,1H3.
What are the key properties of 2-pentylsulfanyloxan-4-one?
2-pentylsulfanyloxan-4-one has a molecular weight of 202.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanyloxan-4-one is sourced from PubChem (CID 20569319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).