1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one

C5H8Cl2OS2 — CID 141032191

IUPAC1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one
SMILESO=C(C(S)CS)C(Cl)CCl
InChIInChI=1S/C5H8Cl2OS2/c6-1-3(7)5(8)4(10)2-9/h3-4,9-10H,1-2H2
InChIKeyPVMDLOPQLQTLHT-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.63
Rot. Bonds4

About 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one

1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one (PubChem CID 141032191) has the molecular formula C5H8Cl2OS2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one.

Molecular Properties

Compound Name1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one
PubChem CID141032191
Molecular FormulaC5H8Cl2OS2
Molecular Weight219.16 g/mol
Exact Mass217.94
IUPAC Name1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one
SMILESO=C(C(S)CS)C(Cl)CCl
InChIInChI=1S/C5H8Cl2OS2/c6-1-3(7)5(8)4(10)2-9/h3-4,9-10H,1-2H2
InChIKeyPVMDLOPQLQTLHT-UHFFFAOYSA-N
XLogP1.63
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one?
The IUPAC name of 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one (CID 141032191) is 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one.
What is the SMILES notation for 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one?
The canonical SMILES for 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one is O=C(C(S)CS)C(Cl)CCl.
What is the InChIKey of 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one?
The InChIKey is PVMDLOPQLQTLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2OS2/c6-1-3(7)5(8)4(10)2-9/h3-4,9-10H,1-2H2.
What are the key properties of 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one?
1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one has a molecular weight of 219.16 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4,5-bis(sulfanyl)pentan-3-one is sourced from PubChem (CID 141032191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).