N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide

C11H20ClNO4S — CID 104522258

IUPACN-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCOCC(Cl)CN(C)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H20ClNO4S/c1-13(7-9(12)8-17-2)11(14)10-5-3-4-6-18(10,15)16/h9-10H,3-8H2,1-2H3
InChIKeyMWIUFWXDIIWYBP-UHFFFAOYSA-N
MW297.80 g/mol
LogP0.67
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide

N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide (PubChem CID 104522258) has the molecular formula C11H20ClNO4S and a molecular weight of 297.80 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide
PubChem CID104522258
Molecular FormulaC11H20ClNO4S
Molecular Weight297.80 g/mol
Exact Mass297.08
IUPAC NameN-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCOCC(Cl)CN(C)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H20ClNO4S/c1-13(7-9(12)8-17-2)11(14)10-5-3-4-6-18(10,15)16/h9-10H,3-8H2,1-2H3
InChIKeyMWIUFWXDIIWYBP-UHFFFAOYSA-N
XLogP0.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 50.67
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

N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide
CID 80595690
N,N-bis(2-chloroethyl)-1,1-dioxothiane-2-carboxamide
CID 104520205
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522223
N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-2-carboxamide
CID 104522225
N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522231
N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104522236
N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-2-carboxamide
CID 104522242
N-(2-chloroethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522246
N-(2-chloropropyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522248
N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide
CID 104522339
[4-(2-Chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone
CID 104522462
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide (CID 104522258) is N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide is COCC(Cl)CN(C)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is MWIUFWXDIIWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S/c1-13(7-9(12)8-17-2)11(14)10-5-3-4-6-18(10,15)16/h9-10H,3-8H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide?
N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 297.80 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).