1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol

C7H14Cl2OS2 — CID 159337993

IUPAC1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol
SMILESCC(CS)CS.O=C(CCl)CCl
InChIInChI=1S/C4H10S2.C3H4Cl2O/c1-4(2-5)3-6;4-1-3(6)2-5/h4-6H,2-3H2,1H3;1-2H2
InChIKeyLFUCHVAGRNVTDU-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.52
Rot. Bonds4

About 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol

1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol (PubChem CID 159337993) has the molecular formula C7H14Cl2OS2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol.

Molecular Properties

Compound Name1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol
PubChem CID159337993
Molecular FormulaC7H14Cl2OS2
Molecular Weight249.23 g/mol
Exact Mass247.99
IUPAC Name1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol
SMILESCC(CS)CS.O=C(CCl)CCl
InChIInChI=1S/C4H10S2.C3H4Cl2O/c1-4(2-5)3-6;4-1-3(6)2-5/h4-6H,2-3H2,1H3;1-2H2
InChIKeyLFUCHVAGRNVTDU-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol?
The IUPAC name of 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol (CID 159337993) is 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol.
What is the SMILES notation for 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol?
The canonical SMILES for 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol is CC(CS)CS.O=C(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol?
The InChIKey is LFUCHVAGRNVTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10S2.C3H4Cl2O/c1-4(2-5)3-6;4-1-3(6)2-5/h4-6H,2-3H2,1H3;1-2H2.
What are the key properties of 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol?
1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol has a molecular weight of 249.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol is sourced from PubChem (CID 159337993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).