[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine

C11H14ClNO2S — CID 84806283

IUPAC[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1CS(=O)(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S/c12-10-3-1-8(2-4-10)11-7-16(14,15)6-9(11)5-13/h1-4,9,11H,5-7,13H2
InChIKeyGAXSWHOXXBPASI-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.43
Rot. Bonds2

About [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine

[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 84806283) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID84806283
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1CS(=O)(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S/c12-10-3-1-8(2-4-10)11-7-16(14,15)6-9(11)5-13/h1-4,9,11H,5-7,13H2
InChIKeyGAXSWHOXXBPASI-UHFFFAOYSA-N
XLogP1.43
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine (CID 84806283) is [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine is NCC1CS(=O)(=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is GAXSWHOXXBPASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-10-3-1-8(2-4-10)11-7-16(14,15)6-9(11)5-13/h1-4,9,11H,5-7,13H2.
What are the key properties of [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine?
[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 259.76 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 84806283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).