4-pent-3-ynylthiolan-3-one

C9H12OS — CID 104808683

IUPAC4-pent-3-ynylthiolan-3-one
SMILESCC#CCCC1CSCC1=O
InChIInChI=1S/C9H12OS/c1-2-3-4-5-8-6-11-7-9(8)10/h8H,4-7H2,1H3
InChIKeyLKWYKHPEYAWHBT-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.72
Rot. Bonds2

About 4-pent-3-ynylthiolan-3-one

4-pent-3-ynylthiolan-3-one (PubChem CID 104808683) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-pent-3-ynylthiolan-3-one.

Molecular Properties

Compound Name4-pent-3-ynylthiolan-3-one
PubChem CID104808683
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name4-pent-3-ynylthiolan-3-one
SMILESCC#CCCC1CSCC1=O
InChIInChI=1S/C9H12OS/c1-2-3-4-5-8-6-11-7-9(8)10/h8H,4-7H2,1H3
InChIKeyLKWYKHPEYAWHBT-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pent-3-ynylthiolan-3-one?
The IUPAC name of 4-pent-3-ynylthiolan-3-one (CID 104808683) is 4-pent-3-ynylthiolan-3-one.
What is the SMILES notation for 4-pent-3-ynylthiolan-3-one?
The canonical SMILES for 4-pent-3-ynylthiolan-3-one is CC#CCCC1CSCC1=O.
What is the InChIKey of 4-pent-3-ynylthiolan-3-one?
The InChIKey is LKWYKHPEYAWHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-3-4-5-8-6-11-7-9(8)10/h8H,4-7H2,1H3.
What are the key properties of 4-pent-3-ynylthiolan-3-one?
4-pent-3-ynylthiolan-3-one has a molecular weight of 168.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-3-ynylthiolan-3-one is sourced from PubChem (CID 104808683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).