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

C10H18ClNO4S — CID 104522339

IUPACN-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide
SMILESCOCC(Cl)CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18ClNO4S/c1-16-7-8(11)6-12-10(13)9-4-2-3-5-17(9,14)15/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyOKMUQWXVYRUDPW-UHFFFAOYSA-N
MW283.78 g/mol
LogP0.32
Rot. Bonds5

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

N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104522339) has the molecular formula C10H18ClNO4S and a molecular weight of 283.78 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104522339
Molecular FormulaC10H18ClNO4S
Molecular Weight283.78 g/mol
Exact Mass283.06
IUPAC NameN-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide
SMILESCOCC(Cl)CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H18ClNO4S/c1-16-7-8(11)6-12-10(13)9-4-2-3-5-17(9,14)15/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyOKMUQWXVYRUDPW-UHFFFAOYSA-N
XLogP0.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide (CID 104522339) is N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide is COCC(Cl)CNC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is OKMUQWXVYRUDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO4S/c1-16-7-8(11)6-12-10(13)9-4-2-3-5-17(9,14)15/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide?
N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 283.78 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).