1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine

C15H18N2O2S — CID 93420731

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine
SMILESO=S1(=O)CC[C@@H](CNCc2cccc3cccnc23)C1
InChIInChI=1S/C15H18N2O2S/c18-20(19)8-6-12(11-20)9-16-10-14-4-1-3-13-5-2-7-17-15(13)14/h1-5,7,12,16H,6,8-11H2/t12-/m0/s1
InChIKeyDGHBOBLSXLJVID-LBPRGKRZSA-N
MW290.39 g/mol
LogP1.76
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine (PubChem CID 93420731) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine
PubChem CID93420731
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine
SMILESO=S1(=O)CC[C@@H](CNCc2cccc3cccnc23)C1
InChIInChI=1S/C15H18N2O2S/c18-20(19)8-6-12(11-20)9-16-10-14-4-1-3-13-5-2-7-17-15(13)14/h1-5,7,12,16H,6,8-11H2/t12-/m0/s1
InChIKeyDGHBOBLSXLJVID-LBPRGKRZSA-N
XLogP1.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine (CID 93420731) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine is O=S1(=O)CC[C@@H](CNCc2cccc3cccnc23)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine?
The InChIKey is DGHBOBLSXLJVID-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-20(19)8-6-12(11-20)9-16-10-14-4-1-3-13-5-2-7-17-15(13)14/h1-5,7,12,16H,6,8-11H2/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine has a molecular weight of 290.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine is sourced from PubChem (CID 93420731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).