1-chloro-6-sulfanyl-1-tritiohexan-2-one

C6H11ClOS — CID 87884812

IUPAC1-chloro-6-sulfanyl-1-tritiohexan-2-one
SMILES[3H]C(Cl)C(=O)CCCCS
InChIInChI=1S/C6H11ClOS/c7-5-6(8)3-1-2-4-9/h9H,1-5H2/i5T
InChIKeyPNKNUVYALWXKRM-XHHURNKPSA-N
MW168.68 g/mol
LogP1.89
Rot. Bonds5

About 1-chloro-6-sulfanyl-1-tritiohexan-2-one

1-chloro-6-sulfanyl-1-tritiohexan-2-one (PubChem CID 87884812) has the molecular formula C6H11ClOS and a molecular weight of 168.68 g/mol. Its IUPAC name is 1-chloro-6-sulfanyl-1-tritiohexan-2-one.

Molecular Properties

Compound Name1-chloro-6-sulfanyl-1-tritiohexan-2-one
PubChem CID87884812
Molecular FormulaC6H11ClOS
Molecular Weight168.68 g/mol
Exact Mass168.03
IUPAC Name1-chloro-6-sulfanyl-1-tritiohexan-2-one
SMILES[3H]C(Cl)C(=O)CCCCS
InChIInChI=1S/C6H11ClOS/c7-5-6(8)3-1-2-4-9/h9H,1-5H2/i5T
InChIKeyPNKNUVYALWXKRM-XHHURNKPSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.68
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-sulfanyl-1-tritiohexan-2-one?
The IUPAC name of 1-chloro-6-sulfanyl-1-tritiohexan-2-one (CID 87884812) is 1-chloro-6-sulfanyl-1-tritiohexan-2-one.
What is the SMILES notation for 1-chloro-6-sulfanyl-1-tritiohexan-2-one?
The canonical SMILES for 1-chloro-6-sulfanyl-1-tritiohexan-2-one is [3H]C(Cl)C(=O)CCCCS.
What is the InChIKey of 1-chloro-6-sulfanyl-1-tritiohexan-2-one?
The InChIKey is PNKNUVYALWXKRM-XHHURNKPSA-N. The full InChI is InChI=1S/C6H11ClOS/c7-5-6(8)3-1-2-4-9/h9H,1-5H2/i5T.
What are the key properties of 1-chloro-6-sulfanyl-1-tritiohexan-2-one?
1-chloro-6-sulfanyl-1-tritiohexan-2-one has a molecular weight of 168.68 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-sulfanyl-1-tritiohexan-2-one is sourced from PubChem (CID 87884812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).