1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane

C8H12Cl2O2S4 — CID 161330228

IUPAC1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane
SMILESC1SS1.O=C(CCl)CCl.O=C1CSCSC1
InChIInChI=1S/C4H6OS2.C3H4Cl2O.CH2S2/c5-4-1-6-3-7-2-4;4-1-3(6)2-5;1-2-3-1/h1-3H2;1-2H2;1H2
InChIKeyVLHXWKFSUNGKDA-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.37
Rot. Bonds2

About 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane

1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane (PubChem CID 161330228) has the molecular formula C8H12Cl2O2S4 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane.

Molecular Properties

Compound Name1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane
PubChem CID161330228
Molecular FormulaC8H12Cl2O2S4
Molecular Weight339.36 g/mol
Exact Mass337.91
IUPAC Name1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane
SMILESC1SS1.O=C(CCl)CCl.O=C1CSCSC1
InChIInChI=1S/C4H6OS2.C3H4Cl2O.CH2S2/c5-4-1-6-3-7-2-4;4-1-3(6)2-5;1-2-3-1/h1-3H2;1-2H2;1H2
InChIKeyVLHXWKFSUNGKDA-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane?
The IUPAC name of 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane (CID 161330228) is 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane.
What is the SMILES notation for 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane?
The canonical SMILES for 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane is C1SS1.O=C(CCl)CCl.O=C1CSCSC1.
What is the InChIKey of 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane?
The InChIKey is VLHXWKFSUNGKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS2.C3H4Cl2O.CH2S2/c5-4-1-6-3-7-2-4;4-1-3(6)2-5;1-2-3-1/h1-3H2;1-2H2;1H2.
What are the key properties of 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane?
1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane has a molecular weight of 339.36 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane is sourced from PubChem (CID 161330228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).