1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one

C8H12Cl2O4S — CID 163888897

IUPAC1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one
SMILESCC(CCl)OC(=O)Cl.CC1CSC(=O)O1
InChIInChI=1S/C4H6Cl2O2.C4H6O2S/c1-3(2-5)8-4(6)7;1-3-2-7-4(5)6-3/h3H,2H2,1H3;3H,2H2,1H3
InChIKeyPZVVZGRJMTVWII-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.25
Rot. Bonds2

About 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one

1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one (PubChem CID 163888897) has the molecular formula C8H12Cl2O4S and a molecular weight of 275.15 g/mol. Its IUPAC name is 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one
PubChem CID163888897
Molecular FormulaC8H12Cl2O4S
Molecular Weight275.15 g/mol
Exact Mass273.98
IUPAC Name1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one
SMILESCC(CCl)OC(=O)Cl.CC1CSC(=O)O1
InChIInChI=1S/C4H6Cl2O2.C4H6O2S/c1-3(2-5)8-4(6)7;1-3-2-7-4(5)6-3/h3H,2H2,1H3;3H,2H2,1H3
InChIKeyPZVVZGRJMTVWII-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one?
The IUPAC name of 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one (CID 163888897) is 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one.
What is the SMILES notation for 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one?
The canonical SMILES for 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one is CC(CCl)OC(=O)Cl.CC1CSC(=O)O1.
What is the InChIKey of 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one?
The InChIKey is PZVVZGRJMTVWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O2.C4H6O2S/c1-3(2-5)8-4(6)7;1-3-2-7-4(5)6-3/h3H,2H2,1H3;3H,2H2,1H3.
What are the key properties of 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one?
1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one has a molecular weight of 275.15 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl carbonochloridate;5-methyl-1,3-oxathiolan-2-one is sourced from PubChem (CID 163888897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).