(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate

C8H13ClO3S — CID 59638144

IUPAC(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate
SMILESCC1OC(OC(=O)CCl)CSC1C
InChIInChI=1S/C8H13ClO3S/c1-5-6(2)13-4-8(11-5)12-7(10)3-9/h5-6,8H,3-4H2,1-2H3
InChIKeyCVSFUEPPNSHVOP-UHFFFAOYSA-N
MW224.71 g/mol
LogP1.63
Rot. Bonds2

About (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate

(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate (PubChem CID 59638144) has the molecular formula C8H13ClO3S and a molecular weight of 224.71 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate
PubChem CID59638144
Molecular FormulaC8H13ClO3S
Molecular Weight224.71 g/mol
Exact Mass224.03
IUPAC Name(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate
SMILESCC1OC(OC(=O)CCl)CSC1C
InChIInChI=1S/C8H13ClO3S/c1-5-6(2)13-4-8(11-5)12-7(10)3-9/h5-6,8H,3-4H2,1-2H3
InChIKeyCVSFUEPPNSHVOP-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 51.63
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

[(2R,5S,6R)-5,6-dimethyl-1,4-dithian-2-yl] 2-chloroacetate
CID 129390561
1,4-dithian-2-yl 2-chloroacetate
CID 59637994
[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
CID 54269499
1,4-dioxan-2-yl 2-chloroacetate
CID 59637958
[4-(2-chloroacetyl)oxycyclohexyl] 2-chloroacetate
CID 11587091
[(2S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11118412
[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
CID 10012758
[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
CID 59591654
(5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate
CID 58813317
[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate
CID 141072389
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
CID 137357329
(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
CID 10012786

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate?
The IUPAC name of (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate (CID 59638144) is (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate.
What is the SMILES notation for (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate?
The canonical SMILES for (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate is CC1OC(OC(=O)CCl)CSC1C.
What is the InChIKey of (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate?
The InChIKey is CVSFUEPPNSHVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3S/c1-5-6(2)13-4-8(11-5)12-7(10)3-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of (5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate?
(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate has a molecular weight of 224.71 g/mol, XLogP of 1.63, 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-oxathian-2-yl) 2-chloroacetate is sourced from PubChem (CID 59638144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).