1-chloro-5-deuteriosulfanylpentan-2-one

C5H9ClOS — CID 147624650

IUPAC1-chloro-5-deuteriosulfanylpentan-2-one
SMILES[2H]SCCCC(=O)CCl
InChIInChI=1S/C5H9ClOS/c6-4-5(7)2-1-3-8/h8H,1-4H2/i/hD
InChIKeyGENQQIZBWPOFGY-DYCDLGHISA-N
MW153.65 g/mol
LogP1.50
Rot. Bonds5

About 1-chloro-5-deuteriosulfanylpentan-2-one

1-chloro-5-deuteriosulfanylpentan-2-one (PubChem CID 147624650) has the molecular formula C5H9ClOS and a molecular weight of 153.65 g/mol. Its IUPAC name is 1-chloro-5-deuteriosulfanylpentan-2-one.

Molecular Properties

Compound Name1-chloro-5-deuteriosulfanylpentan-2-one
PubChem CID147624650
Molecular FormulaC5H9ClOS
Molecular Weight153.65 g/mol
Exact Mass153.01
IUPAC Name1-chloro-5-deuteriosulfanylpentan-2-one
SMILES[2H]SCCCC(=O)CCl
InChIInChI=1S/C5H9ClOS/c6-4-5(7)2-1-3-8/h8H,1-4H2/i/hD
InChIKeyGENQQIZBWPOFGY-DYCDLGHISA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.65
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-4-oxopentanethial
CID 56998884
1-Chloro-5-methylsulfanylpentan-2-one
CID 58035904
1-Chloro-6-sulfanyl-1-tritiohexan-2-one
CID 87884812
1,2-Dichloro-4,5-bis(sulfanyl)pentan-3-one
CID 141032191
4-Chloro-1-sulfanylbutan-2-one
CID 141271602
1-chloropentan-2-one;ethanethioic S-acid
CID 142818654
1-Chloro-4-sulfanylpentan-3-one
CID 166882257
1-Chloro-4-sulfanylbutan-2-one
CID 165984125

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-deuteriosulfanylpentan-2-one?
The IUPAC name of 1-chloro-5-deuteriosulfanylpentan-2-one (CID 147624650) is 1-chloro-5-deuteriosulfanylpentan-2-one.
What is the SMILES notation for 1-chloro-5-deuteriosulfanylpentan-2-one?
The canonical SMILES for 1-chloro-5-deuteriosulfanylpentan-2-one is [2H]SCCCC(=O)CCl.
What is the InChIKey of 1-chloro-5-deuteriosulfanylpentan-2-one?
The InChIKey is GENQQIZBWPOFGY-DYCDLGHISA-N. The full InChI is InChI=1S/C5H9ClOS/c6-4-5(7)2-1-3-8/h8H,1-4H2/i/hD.
What are the key properties of 1-chloro-5-deuteriosulfanylpentan-2-one?
1-chloro-5-deuteriosulfanylpentan-2-one has a molecular weight of 153.65 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-deuteriosulfanylpentan-2-one is sourced from PubChem (CID 147624650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).