(3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate

C8H13ClO3S — CID 59637912

IUPAC(3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate
SMILESCC1(OC(=O)CCl)COCCCS1
InChIInChI=1S/C8H13ClO3S/c1-8(12-7(10)5-9)6-11-3-2-4-13-8/h2-6H2,1H3
InChIKeyJACGATXBBRCKAK-UHFFFAOYSA-N
MW224.71 g/mol
LogP1.64
Rot. Bonds2

About (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate

(3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate (PubChem CID 59637912) has the molecular formula C8H13ClO3S and a molecular weight of 224.71 g/mol. Its IUPAC name is (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate.

Molecular Properties

Compound Name(3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate
PubChem CID59637912
Molecular FormulaC8H13ClO3S
Molecular Weight224.71 g/mol
Exact Mass224.03
IUPAC Name(3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate
SMILESCC1(OC(=O)CCl)COCCCS1
InChIInChI=1S/C8H13ClO3S/c1-8(12-7(10)5-9)6-11-3-2-4-13-8/h2-6H2,1H3
InChIKeyJACGATXBBRCKAK-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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

[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59637931
[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 59637921
(2-methyl-1,4-dithian-2-yl) 2-chloroacetate
CID 59637981
(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate
CID 59638200
(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate
CID 59638104
(6-methyl-1-bicyclo[4.1.0]heptanyl) 2-chloroacetate
CID 10442856
methyl 2-(3-aminooxan-3-yl)acetate
CID 75356322
[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59638158
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
(3-methyloxan-3-yl) 3-methylpentanoate
CID 163541839
N-(3-methyloxan-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944930
ethyl 3-(3-hydroxyoxan-3-yl)propanoate
CID 66322542

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate?
The IUPAC name of (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate (CID 59637912) is (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate.
What is the SMILES notation for (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate?
The canonical SMILES for (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate is CC1(OC(=O)CCl)COCCCS1.
What is the InChIKey of (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate?
The InChIKey is JACGATXBBRCKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3S/c1-8(12-7(10)5-9)6-11-3-2-4-13-8/h2-6H2,1H3.
What are the key properties of (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate?
(3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate has a molecular weight of 224.71 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-oxathiepan-3-yl) 2-chloroacetate is sourced from PubChem (CID 59637912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).