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

C16H20N2O2S — CID 166631757

IUPAC1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine
SMILESO=S1(=O)CCC[C@@H](CNCc2cccc3cccnc23)C1
InChIInChI=1S/C16H20N2O2S/c19-21(20)9-3-4-13(12-21)10-17-11-15-6-1-5-14-7-2-8-18-16(14)15/h1-2,5-8,13,17H,3-4,9-12H2/t13-/m0/s1
InChIKeyQMYKPSLMVJDZKJ-ZDUSSCGKSA-N
MW304.41 g/mol
LogP2.15
Rot. Bonds4

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

1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine (PubChem CID 166631757) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine
PubChem CID166631757
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine
SMILESO=S1(=O)CCC[C@@H](CNCc2cccc3cccnc23)C1
InChIInChI=1S/C16H20N2O2S/c19-21(20)9-3-4-13(12-21)10-17-11-15-6-1-5-14-7-2-8-18-16(14)15/h1-2,5-8,13,17H,3-4,9-12H2/t13-/m0/s1
InChIKeyQMYKPSLMVJDZKJ-ZDUSSCGKSA-N
XLogP2.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.15
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-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine?
The IUPAC name of 1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine (CID 166631757) is 1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine?
The canonical SMILES for 1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine is O=S1(=O)CCC[C@@H](CNCc2cccc3cccnc23)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine?
The InChIKey is QMYKPSLMVJDZKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-21(20)9-3-4-13(12-21)10-17-11-15-6-1-5-14-7-2-8-18-16(14)15/h1-2,5-8,13,17H,3-4,9-12H2/t13-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine?
1-[(3S)-1,1-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine has a molecular weight of 304.41 g/mol, XLogP of 2.15, 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-dioxothian-3-yl]-N-(quinolin-8-ylmethyl)methanamine is sourced from PubChem (CID 166631757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).