1,4-dithian-2-yl 2-chloroacetate

C6H9ClO2S2 — CID 59637994

IUPAC1,4-dithian-2-yl 2-chloroacetate
SMILESO=C(CCl)OC1CSCCS1
InChIInChI=1S/C6H9ClO2S2/c7-3-5(8)9-6-4-10-1-2-11-6/h6H,1-4H2
InChIKeyWROCZWKTVMNMQX-UHFFFAOYSA-N
MW212.72 g/mol
LogP1.57
Rot. Bonds2

About 1,4-dithian-2-yl 2-chloroacetate

1,4-dithian-2-yl 2-chloroacetate (PubChem CID 59637994) has the molecular formula C6H9ClO2S2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 1,4-dithian-2-yl 2-chloroacetate.

Molecular Properties

Compound Name1,4-dithian-2-yl 2-chloroacetate
PubChem CID59637994
Molecular FormulaC6H9ClO2S2
Molecular Weight212.72 g/mol
Exact Mass211.97
IUPAC Name1,4-dithian-2-yl 2-chloroacetate
SMILESO=C(CCl)OC1CSCCS1
InChIInChI=1S/C6H9ClO2S2/c7-3-5(8)9-6-4-10-1-2-11-6/h6H,1-4H2
InChIKeyWROCZWKTVMNMQX-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dithian-2-yl 2-methylprop-2-enoate
CID 59157299
[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate
CID 129390561
1,4-dithian-2-yl (2S,3R)-2-amino-3-hydroxybutanoate
CID 174399394
1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate
CID 66891685
[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59638258
(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate
CID 59638144
2-(chloromethyl)-1,4-dithiane
CID 14743132
1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 89314767
1,4-oxathian-2-yl 3-chloropropanoate
CID 59638175
1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate
CID 158585532
thiolan-3-yl 2-hydroxyacetate
CID 131081723
1-(1,4-dithian-2-yl)propan-2-one;ethane
CID 145332345

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl 2-chloroacetate?
The IUPAC name of 1,4-dithian-2-yl 2-chloroacetate (CID 59637994) is 1,4-dithian-2-yl 2-chloroacetate.
What is the SMILES notation for 1,4-dithian-2-yl 2-chloroacetate?
The canonical SMILES for 1,4-dithian-2-yl 2-chloroacetate is O=C(CCl)OC1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl 2-chloroacetate?
The InChIKey is WROCZWKTVMNMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2S2/c7-3-5(8)9-6-4-10-1-2-11-6/h6H,1-4H2.
What are the key properties of 1,4-dithian-2-yl 2-chloroacetate?
1,4-dithian-2-yl 2-chloroacetate has a molecular weight of 212.72 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl 2-chloroacetate is sourced from PubChem (CID 59637994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).