[2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine

C11H14ClNO3S — CID 113276602

IUPAC[2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine
SMILESNCc1c(Cl)cccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14ClNO3S/c12-10-2-1-3-11(9(10)6-13)16-8-4-5-17(14,15)7-8/h1-3,8H,4-7,13H2
InChIKeyCDBRSCNFJUOSEB-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.36
Rot. Bonds3

About [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine

[2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine (PubChem CID 113276602) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine
PubChem CID113276602
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name[2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine
SMILESNCc1c(Cl)cccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14ClNO3S/c12-10-2-1-3-11(9(10)6-13)16-8-4-5-17(14,15)7-8/h1-3,8H,4-7,13H2
InChIKeyCDBRSCNFJUOSEB-UHFFFAOYSA-N
XLogP1.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine?
The IUPAC name of [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine (CID 113276602) is [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine.
What is the SMILES notation for [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine?
The canonical SMILES for [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine is NCc1c(Cl)cccc1OC1CCS(=O)(=O)C1.
What is the InChIKey of [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine?
The InChIKey is CDBRSCNFJUOSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c12-10-2-1-3-11(9(10)6-13)16-8-4-5-17(14,15)7-8/h1-3,8H,4-7,13H2.
What are the key properties of [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine?
[2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine has a molecular weight of 275.76 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine is sourced from PubChem (CID 113276602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).