3-chloro-4-sulfanylbutan-2-one

C4H7ClOS — CID 88652033

IUPAC3-chloro-4-sulfanylbutan-2-one
SMILESCC(=O)C(Cl)CS
InChIInChI=1S/C4H7ClOS/c1-3(6)4(5)2-7/h4,7H,2H2,1H3
InChIKeyLEZGTTGWEGUNCS-UHFFFAOYSA-N
MW138.62 g/mol
LogP1.11
Rot. Bonds2

About 3-chloro-4-sulfanylbutan-2-one

3-chloro-4-sulfanylbutan-2-one (PubChem CID 88652033) has the molecular formula C4H7ClOS and a molecular weight of 138.62 g/mol. Its IUPAC name is 3-chloro-4-sulfanylbutan-2-one.

Molecular Properties

Compound Name3-chloro-4-sulfanylbutan-2-one
PubChem CID88652033
Molecular FormulaC4H7ClOS
Molecular Weight138.62 g/mol
Exact Mass137.99
IUPAC Name3-chloro-4-sulfanylbutan-2-one
SMILESCC(=O)C(Cl)CS
InChIInChI=1S/C4H7ClOS/c1-3(6)4(5)2-7/h4,7H,2H2,1H3
InChIKeyLEZGTTGWEGUNCS-UHFFFAOYSA-N
XLogP1.11
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.62
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-chloro-4-sulfanylbutan-2-one?
The IUPAC name of 3-chloro-4-sulfanylbutan-2-one (CID 88652033) is 3-chloro-4-sulfanylbutan-2-one.
What is the SMILES notation for 3-chloro-4-sulfanylbutan-2-one?
The canonical SMILES for 3-chloro-4-sulfanylbutan-2-one is CC(=O)C(Cl)CS.
What is the InChIKey of 3-chloro-4-sulfanylbutan-2-one?
The InChIKey is LEZGTTGWEGUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClOS/c1-3(6)4(5)2-7/h4,7H,2H2,1H3.
What are the key properties of 3-chloro-4-sulfanylbutan-2-one?
3-chloro-4-sulfanylbutan-2-one has a molecular weight of 138.62 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-sulfanylbutan-2-one is sourced from PubChem (CID 88652033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).