[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate

C8H13ClO2S2 — CID 129390561

IUPAC[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate
SMILESC[C@@H]1SC[C@H](OC(=O)CCl)S[C@@H]1C
InChIInChI=1S/C8H13ClO2S2/c1-5-6(2)13-8(4-12-5)11-7(10)3-9/h5-6,8H,3-4H2,1-2H3/t5-,6+,8+/m0/s1
InChIKeyHQQWWGCUAVXDSX-SHYZEUOFSA-N
MW240.78 g/mol
LogP2.35
Rot. Bonds2

About [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate

[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate (PubChem CID 129390561) has the molecular formula C8H13ClO2S2 and a molecular weight of 240.78 g/mol. Its IUPAC name is [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate
PubChem CID129390561
Molecular FormulaC8H13ClO2S2
Molecular Weight240.78 g/mol
Exact Mass240.00
IUPAC Name[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate
SMILESC[C@@H]1SC[C@H](OC(=O)CCl)S[C@@H]1C
InChIInChI=1S/C8H13ClO2S2/c1-5-6(2)13-8(4-12-5)11-7(10)3-9/h5-6,8H,3-4H2,1-2H3/t5-,6+,8+/m0/s1
InChIKeyHQQWWGCUAVXDSX-SHYZEUOFSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 52.35
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 [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate?
The IUPAC name of [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate (CID 129390561) is [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate.
What is the SMILES notation for [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate?
The canonical SMILES for [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate is C[C@@H]1SC[C@H](OC(=O)CCl)S[C@@H]1C.
What is the InChIKey of [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate?
The InChIKey is HQQWWGCUAVXDSX-SHYZEUOFSA-N. The full InChI is InChI=1S/C8H13ClO2S2/c1-5-6(2)13-8(4-12-5)11-7(10)3-9/h5-6,8H,3-4H2,1-2H3/t5-,6+,8+/m0/s1.
What are the key properties of [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate?
[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate has a molecular weight of 240.78 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate is sourced from PubChem (CID 129390561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).