thiolan-3-one

C36H54O9S9 — CID 167669563

IUPACthiolan-3-one
SMILESO=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1
InChIInChI=1S/9C4H6OS/c9*5-4-1-2-6-3-4/h9*1-3H2
InChIKeyTXCZYKKVMVDXJS-UHFFFAOYSA-N
MW919.42 g/mol
LogP6.23
Rot. Bonds

About thiolan-3-one

thiolan-3-one (PubChem CID 167669563) has the molecular formula C36H54O9S9 and a molecular weight of 919.42 g/mol. Its IUPAC name is thiolan-3-one.

Molecular Properties

Compound Namethiolan-3-one
PubChem CID167669563
Molecular FormulaC36H54O9S9
Molecular Weight919.42 g/mol
Exact Mass918.13
IUPAC Namethiolan-3-one
SMILESO=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1
InChIInChI=1S/9C4H6OS/c9*5-4-1-2-6-3-4/h9*1-3H2
InChIKeyTXCZYKKVMVDXJS-UHFFFAOYSA-N
XLogP6.23
TPSA153.63 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of thiolan-3-one?
The IUPAC name of thiolan-3-one (CID 167669563) is thiolan-3-one.
What is the SMILES notation for thiolan-3-one?
The canonical SMILES for thiolan-3-one is O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.O=C1CCSC1.
What is the InChIKey of thiolan-3-one?
The InChIKey is TXCZYKKVMVDXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/9C4H6OS/c9*5-4-1-2-6-3-4/h9*1-3H2.
What are the key properties of thiolan-3-one?
thiolan-3-one has a molecular weight of 919.42 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-one is sourced from PubChem (CID 167669563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).