(2-methyl-1,4-dithian-2-yl) 2-chloroacetate

C7H11ClO2S2 — CID 59637981

IUPAC(2-methyl-1,4-dithian-2-yl) 2-chloroacetate
SMILESCC1(OC(=O)CCl)CSCCS1
InChIInChI=1S/C7H11ClO2S2/c1-7(10-6(9)4-8)5-11-2-3-12-7/h2-5H2,1H3
InChIKeyDSIFWVHGICWLPE-UHFFFAOYSA-N
MW226.75 g/mol
LogP1.96
Rot. Bonds2

About (2-methyl-1,4-dithian-2-yl) 2-chloroacetate

(2-methyl-1,4-dithian-2-yl) 2-chloroacetate (PubChem CID 59637981) has the molecular formula C7H11ClO2S2 and a molecular weight of 226.75 g/mol. Its IUPAC name is (2-methyl-1,4-dithian-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(2-methyl-1,4-dithian-2-yl) 2-chloroacetate
PubChem CID59637981
Molecular FormulaC7H11ClO2S2
Molecular Weight226.75 g/mol
Exact Mass225.99
IUPAC Name(2-methyl-1,4-dithian-2-yl) 2-chloroacetate
SMILESCC1(OC(=O)CCl)CSCCS1
InChIInChI=1S/C7H11ClO2S2/c1-7(10-6(9)4-8)5-11-2-3-12-7/h2-5H2,1H3
InChIKeyDSIFWVHGICWLPE-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 51.96
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 (2-methyl-1,4-dithian-2-yl) 2-chloroacetate?
The IUPAC name of (2-methyl-1,4-dithian-2-yl) 2-chloroacetate (CID 59637981) is (2-methyl-1,4-dithian-2-yl) 2-chloroacetate.
What is the SMILES notation for (2-methyl-1,4-dithian-2-yl) 2-chloroacetate?
The canonical SMILES for (2-methyl-1,4-dithian-2-yl) 2-chloroacetate is CC1(OC(=O)CCl)CSCCS1.
What is the InChIKey of (2-methyl-1,4-dithian-2-yl) 2-chloroacetate?
The InChIKey is DSIFWVHGICWLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2S2/c1-7(10-6(9)4-8)5-11-2-3-12-7/h2-5H2,1H3.
What are the key properties of (2-methyl-1,4-dithian-2-yl) 2-chloroacetate?
(2-methyl-1,4-dithian-2-yl) 2-chloroacetate has a molecular weight of 226.75 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4-dithian-2-yl) 2-chloroacetate is sourced from PubChem (CID 59637981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).