[(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate

C9H13Cl2NO5S — CID 99976504

IUPAC[(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate
SMILESCN(C(=O)CCl)[C@H]1CS(=O)(=O)C[C@H]1OC(=O)CCl
InChIInChI=1S/C9H13Cl2NO5S/c1-12(8(13)2-10)6-4-18(15,16)5-7(6)17-9(14)3-11/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyGXRZBTNGYRVSJN-NKWVEPMBSA-N
MW318.18 g/mol
LogP-0.37
Rot. Bonds4

About [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate

[(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate (PubChem CID 99976504) has the molecular formula C9H13Cl2NO5S and a molecular weight of 318.18 g/mol. Its IUPAC name is [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate
PubChem CID99976504
Molecular FormulaC9H13Cl2NO5S
Molecular Weight318.18 g/mol
Exact Mass316.99
IUPAC Name[(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate
SMILESCN(C(=O)CCl)[C@H]1CS(=O)(=O)C[C@H]1OC(=O)CCl
InChIInChI=1S/C9H13Cl2NO5S/c1-12(8(13)2-10)6-4-18(15,16)5-7(6)17-9(14)3-11/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyGXRZBTNGYRVSJN-NKWVEPMBSA-N
XLogP-0.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate?
The IUPAC name of [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate (CID 99976504) is [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate.
What is the SMILES notation for [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate?
The canonical SMILES for [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate is CN(C(=O)CCl)[C@H]1CS(=O)(=O)C[C@H]1OC(=O)CCl.
What is the InChIKey of [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate?
The InChIKey is GXRZBTNGYRVSJN-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13Cl2NO5S/c1-12(8(13)2-10)6-4-18(15,16)5-7(6)17-9(14)3-11/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate?
[(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate has a molecular weight of 318.18 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate is sourced from PubChem (CID 99976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).