N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide

C11H20ClNO2S — CID 80595690

IUPACN-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide
SMILESCOCC(Cl)CN(C)C(=O)C1CCCCS1
InChIInChI=1S/C11H20ClNO2S/c1-13(7-9(12)8-15-2)11(14)10-5-3-4-6-16-10/h9-10H,3-8H2,1-2H3
InChIKeyUTTUKOVMWZSTGE-UHFFFAOYSA-N
MW265.81 g/mol
LogP1.98
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide

N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide (PubChem CID 80595690) has the molecular formula C11H20ClNO2S and a molecular weight of 265.81 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide
PubChem CID80595690
Molecular FormulaC11H20ClNO2S
Molecular Weight265.81 g/mol
Exact Mass265.09
IUPAC NameN-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide
SMILESCOCC(Cl)CN(C)C(=O)C1CCCCS1
InChIInChI=1S/C11H20ClNO2S/c1-13(7-9(12)8-15-2)11(14)10-5-3-4-6-16-10/h9-10H,3-8H2,1-2H3
InChIKeyUTTUKOVMWZSTGE-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-N-methylthiane-2-carboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide (CID 80595690) is N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide is COCC(Cl)CN(C)C(=O)C1CCCCS1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide?
The InChIKey is UTTUKOVMWZSTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2S/c1-13(7-9(12)8-15-2)11(14)10-5-3-4-6-16-10/h9-10H,3-8H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide?
N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide has a molecular weight of 265.81 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N-methylthiane-2-carboxamide is sourced from PubChem (CID 80595690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).