(2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate

C9H15ClO3S — CID 59638134

IUPAC(2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate
SMILESCC1CSCC(C)(OC(=O)CCCl)O1
InChIInChI=1S/C9H15ClO3S/c1-7-5-14-6-9(2,12-7)13-8(11)3-4-10/h7H,3-6H2,1-2H3
InChIKeyAHNRWSBAKPDEDS-UHFFFAOYSA-N
MW238.74 g/mol
LogP2.03
Rot. Bonds3

About (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate

(2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate (PubChem CID 59638134) has the molecular formula C9H15ClO3S and a molecular weight of 238.74 g/mol. Its IUPAC name is (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate.

Molecular Properties

Compound Name(2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate
PubChem CID59638134
Molecular FormulaC9H15ClO3S
Molecular Weight238.74 g/mol
Exact Mass238.04
IUPAC Name(2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate
SMILESCC1CSCC(C)(OC(=O)CCCl)O1
InChIInChI=1S/C9H15ClO3S/c1-7-5-14-6-9(2,12-7)13-8(11)3-4-10/h7H,3-6H2,1-2H3
InChIKeyAHNRWSBAKPDEDS-UHFFFAOYSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 52.03
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

(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate
CID 59638104
(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate
CID 59638200
1,4-oxathian-2-yl 3-chloropropanoate
CID 59638175
methyl 3-chloropropanoate;sulfurous acid
CID 174657219
(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate
CID 170114357
oxathiolan-4-yl butanoate
CID 139556489
(2-methyl-1,4-dithian-2-yl) 2-chloroacetate
CID 59637981
(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate
CID 58264898
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
phosphanyl 3-chloropropanoate
CID 174972338
4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 79947043

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate?
The IUPAC name of (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate (CID 59638134) is (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate.
What is the SMILES notation for (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate?
The canonical SMILES for (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate is CC1CSCC(C)(OC(=O)CCCl)O1.
What is the InChIKey of (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate?
The InChIKey is AHNRWSBAKPDEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO3S/c1-7-5-14-6-9(2,12-7)13-8(11)3-4-10/h7H,3-6H2,1-2H3.
What are the key properties of (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate?
(2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate has a molecular weight of 238.74 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-1,4-oxathian-2-yl) 3-chloropropanoate is sourced from PubChem (CID 59638134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).