5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine

C12H17BrN2OS — CID 71870975

IUPAC5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine
SMILESCSC1(CNc2ccc(Br)cn2)CCOCC1
InChIInChI=1S/C12H17BrN2OS/c1-17-12(4-6-16-7-5-12)9-15-11-3-2-10(13)8-14-11/h2-3,8H,4-7,9H2,1H3,(H,14,15)
InChIKeyFWJDTJGLQUGGOG-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.17
Rot. Bonds4

About 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine

5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine (PubChem CID 71870975) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine
PubChem CID71870975
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine
SMILESCSC1(CNc2ccc(Br)cn2)CCOCC1
InChIInChI=1S/C12H17BrN2OS/c1-17-12(4-6-16-7-5-12)9-15-11-3-2-10(13)8-14-11/h2-3,8H,4-7,9H2,1H3,(H,14,15)
InChIKeyFWJDTJGLQUGGOG-UHFFFAOYSA-N
XLogP3.17
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine?
The IUPAC name of 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine (CID 71870975) is 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine is CSC1(CNc2ccc(Br)cn2)CCOCC1.
What is the InChIKey of 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine?
The InChIKey is FWJDTJGLQUGGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-17-12(4-6-16-7-5-12)9-15-11-3-2-10(13)8-14-11/h2-3,8H,4-7,9H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine?
5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine has a molecular weight of 317.25 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-methylsulfanyloxan-4-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 71870975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).