1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione

C8H14Cl2O6S2 — CID 57289204

IUPAC1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione
SMILESO=C(CS(O)(O)CCCl)C(=O)CS(=O)(=O)CCCl
InChIInChI=1S/C8H14Cl2O6S2/c9-1-3-17(13,14)5-7(11)8(12)6-18(15,16)4-2-10/h13-14H,1-6H2
InChIKeyATDJERYBHRLXQL-UHFFFAOYSA-N
MW341.23 g/mol
LogP0.77
Rot. Bonds9

About 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione

1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione (PubChem CID 57289204) has the molecular formula C8H14Cl2O6S2 and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione.

Molecular Properties

Compound Name1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione
PubChem CID57289204
Molecular FormulaC8H14Cl2O6S2
Molecular Weight341.23 g/mol
Exact Mass339.96
IUPAC Name1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione
SMILESO=C(CS(O)(O)CCCl)C(=O)CS(=O)(=O)CCCl
InChIInChI=1S/C8H14Cl2O6S2/c9-1-3-17(13,14)5-7(11)8(12)6-18(15,16)4-2-10/h13-14H,1-6H2
InChIKeyATDJERYBHRLXQL-UHFFFAOYSA-N
XLogP0.77
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione?
The IUPAC name of 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione (CID 57289204) is 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione.
What is the SMILES notation for 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione?
The canonical SMILES for 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione is O=C(CS(O)(O)CCCl)C(=O)CS(=O)(=O)CCCl.
What is the InChIKey of 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione?
The InChIKey is ATDJERYBHRLXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O6S2/c9-1-3-17(13,14)5-7(11)8(12)6-18(15,16)4-2-10/h13-14H,1-6H2.
What are the key properties of 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione?
1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione has a molecular weight of 341.23 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione is sourced from PubChem (CID 57289204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).