(5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate

C9H15ClO2S2 — CID 59638024

IUPAC(5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate
SMILESCC(Cl)C(=O)OC1CSC(C)C(C)S1
InChIInChI=1S/C9H15ClO2S2/c1-5(10)9(11)12-8-4-13-6(2)7(3)14-8/h5-8H,4H2,1-3H3
InChIKeySRNNBTTVPJQXLJ-UHFFFAOYSA-N
MW254.80 g/mol
LogP2.74
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate

(5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate (PubChem CID 59638024) has the molecular formula C9H15ClO2S2 and a molecular weight of 254.80 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate
PubChem CID59638024
Molecular FormulaC9H15ClO2S2
Molecular Weight254.80 g/mol
Exact Mass254.02
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate
SMILESCC(Cl)C(=O)OC1CSC(C)C(C)S1
InChIInChI=1S/C9H15ClO2S2/c1-5(10)9(11)12-8-4-13-6(2)7(3)14-8/h5-8H,4H2,1-3H3
InChIKeySRNNBTTVPJQXLJ-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate (CID 59638024) is (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate is CC(Cl)C(=O)OC1CSC(C)C(C)S1.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate?
The InChIKey is SRNNBTTVPJQXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2S2/c1-5(10)9(11)12-8-4-13-6(2)7(3)14-8/h5-8H,4H2,1-3H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate?
(5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate has a molecular weight of 254.80 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl) 2-chloropropanoate is sourced from PubChem (CID 59638024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).