4-chloro-1-sulfanylbutan-2-one

C4H7ClOS — CID 141271602

IUPAC4-chloro-1-sulfanylbutan-2-one
SMILESO=C(CS)CCCl
InChIInChI=1S/C4H7ClOS/c5-2-1-4(6)3-7/h7H,1-3H2
InChIKeyIVRMWIBEUIUFQJ-UHFFFAOYSA-N
MW138.62 g/mol
LogP1.11
Rot. Bonds3

About 4-chloro-1-sulfanylbutan-2-one

4-chloro-1-sulfanylbutan-2-one (PubChem CID 141271602) has the molecular formula C4H7ClOS and a molecular weight of 138.62 g/mol. Its IUPAC name is 4-chloro-1-sulfanylbutan-2-one.

Molecular Properties

Compound Name4-chloro-1-sulfanylbutan-2-one
PubChem CID141271602
Molecular FormulaC4H7ClOS
Molecular Weight138.62 g/mol
Exact Mass137.99
IUPAC Name4-chloro-1-sulfanylbutan-2-one
SMILESO=C(CS)CCCl
InChIInChI=1S/C4H7ClOS/c5-2-1-4(6)3-7/h7H,1-3H2
InChIKeyIVRMWIBEUIUFQJ-UHFFFAOYSA-N
XLogP1.11
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

1-Chloro-1-fluoro-3-sulfanylbutan-2-one
CID 166816134
1-Chloro-3-sulfanylpropan-2-one
CID 88196689
3-Chloro-4-sulfanylbutan-2-one
CID 88652033
1-Chloro-5-deuteriosulfanylpentan-2-one
CID 147624650
1-Chloro-4-sulfanylpentan-3-one
CID 166882257
4-Chloro-1,1-bis(sulfanyl)butan-2-one
CID 90471436
1-Chloro-4-sulfanylbutan-2-one
CID 165984125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-sulfanylbutan-2-one?
The IUPAC name of 4-chloro-1-sulfanylbutan-2-one (CID 141271602) is 4-chloro-1-sulfanylbutan-2-one.
What is the SMILES notation for 4-chloro-1-sulfanylbutan-2-one?
The canonical SMILES for 4-chloro-1-sulfanylbutan-2-one is O=C(CS)CCCl.
What is the InChIKey of 4-chloro-1-sulfanylbutan-2-one?
The InChIKey is IVRMWIBEUIUFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClOS/c5-2-1-4(6)3-7/h7H,1-3H2.
What are the key properties of 4-chloro-1-sulfanylbutan-2-one?
4-chloro-1-sulfanylbutan-2-one has a molecular weight of 138.62 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-sulfanylbutan-2-one is sourced from PubChem (CID 141271602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).