2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine

C13H18ClNO4S — CID 61057142

IUPAC2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(Cl)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO4S/c1-18-12-7-9(2-4-15)6-11(14)13(12)19-10-3-5-20(16,17)8-10/h6-7,10H,2-5,8,15H2,1H3
InChIKeyNSPOXZQCUDHDGT-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.42
Rot. Bonds5

About 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine

2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine (PubChem CID 61057142) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine
PubChem CID61057142
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(Cl)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO4S/c1-18-12-7-9(2-4-15)6-11(14)13(12)19-10-3-5-20(16,17)8-10/h6-7,10H,2-5,8,15H2,1H3
InChIKeyNSPOXZQCUDHDGT-UHFFFAOYSA-N
XLogP1.42
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine?
The IUPAC name of 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine (CID 61057142) is 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine is COc1cc(CCN)cc(Cl)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine?
The InChIKey is NSPOXZQCUDHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-18-12-7-9(2-4-15)6-11(14)13(12)19-10-3-5-20(16,17)8-10/h6-7,10H,2-5,8,15H2,1H3.
What are the key properties of 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine?
2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine has a molecular weight of 319.81 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine is sourced from PubChem (CID 61057142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).