pentan-3-one;thiolane

C9H18OS — CID 143952435

IUPACpentan-3-one;thiolane
SMILESC1CCSC1.CCC(=O)CC
InChIInChI=1S/C5H10O.C4H8S/c1-3-5(6)4-2;1-2-4-5-3-1/h3-4H2,1-2H3;1-4H2
InChIKeyRWQGTKHFUQNNHL-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.89
Rot. Bonds2

About pentan-3-one;thiolane

pentan-3-one;thiolane (PubChem CID 143952435) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is pentan-3-one;thiolane.

Molecular Properties

Compound Namepentan-3-one;thiolane
PubChem CID143952435
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Namepentan-3-one;thiolane
SMILESC1CCSC1.CCC(=O)CC
InChIInChI=1S/C5H10O.C4H8S/c1-3-5(6)4-2;1-2-4-5-3-1/h3-4H2,1-2H3;1-4H2
InChIKeyRWQGTKHFUQNNHL-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentan-3-one;thiolane?
The IUPAC name of pentan-3-one;thiolane (CID 143952435) is pentan-3-one;thiolane.
What is the SMILES notation for pentan-3-one;thiolane?
The canonical SMILES for pentan-3-one;thiolane is C1CCSC1.CCC(=O)CC.
What is the InChIKey of pentan-3-one;thiolane?
The InChIKey is RWQGTKHFUQNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H8S/c1-3-5(6)4-2;1-2-4-5-3-1/h3-4H2,1-2H3;1-4H2.
What are the key properties of pentan-3-one;thiolane?
pentan-3-one;thiolane has a molecular weight of 174.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-one;thiolane is sourced from PubChem (CID 143952435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).