4-chloro-1,1-bis(sulfanyl)butan-2-one

C4H7ClOS2 — CID 90471436

IUPAC4-chloro-1,1-bis(sulfanyl)butan-2-one
SMILESO=C(CCCl)C(S)S
InChIInChI=1S/C4H7ClOS2/c5-2-1-3(6)4(7)8/h4,7-8H,1-2H2
InChIKeyJLXCCSAEGNWZJQ-UHFFFAOYSA-N
MW170.69 g/mol
LogP1.37
Rot. Bonds3

About 4-chloro-1,1-bis(sulfanyl)butan-2-one

4-chloro-1,1-bis(sulfanyl)butan-2-one (PubChem CID 90471436) has the molecular formula C4H7ClOS2 and a molecular weight of 170.69 g/mol. Its IUPAC name is 4-chloro-1,1-bis(sulfanyl)butan-2-one.

Molecular Properties

Compound Name4-chloro-1,1-bis(sulfanyl)butan-2-one
PubChem CID90471436
Molecular FormulaC4H7ClOS2
Molecular Weight170.69 g/mol
Exact Mass169.96
IUPAC Name4-chloro-1,1-bis(sulfanyl)butan-2-one
SMILESO=C(CCCl)C(S)S
InChIInChI=1S/C4H7ClOS2/c5-2-1-3(6)4(7)8/h4,7-8H,1-2H2
InChIKeyJLXCCSAEGNWZJQ-UHFFFAOYSA-N
XLogP1.37
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.69
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-4-sulfanylbutan-2-one
CID 88652033
1,2-Dichloro-4,5-bis(sulfanyl)pentan-3-one
CID 141032191
4-Chloro-1-sulfanylbutan-2-one
CID 141271602
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 4-chloro-1,1-bis(sulfanyl)butan-2-one?
The IUPAC name of 4-chloro-1,1-bis(sulfanyl)butan-2-one (CID 90471436) is 4-chloro-1,1-bis(sulfanyl)butan-2-one.
What is the SMILES notation for 4-chloro-1,1-bis(sulfanyl)butan-2-one?
The canonical SMILES for 4-chloro-1,1-bis(sulfanyl)butan-2-one is O=C(CCCl)C(S)S.
What is the InChIKey of 4-chloro-1,1-bis(sulfanyl)butan-2-one?
The InChIKey is JLXCCSAEGNWZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClOS2/c5-2-1-3(6)4(7)8/h4,7-8H,1-2H2.
What are the key properties of 4-chloro-1,1-bis(sulfanyl)butan-2-one?
4-chloro-1,1-bis(sulfanyl)butan-2-one has a molecular weight of 170.69 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-bis(sulfanyl)butan-2-one is sourced from PubChem (CID 90471436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).