(1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine

C9H15N3OS — CID 130509015

IUPAC(1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine
SMILESCn1cnc(C(N)C2CSCCO2)c1
InChIInChI=1S/C9H15N3OS/c1-12-4-7(11-6-12)9(10)8-5-14-3-2-13-8/h4,6,8-9H,2-3,5,10H2,1H3
InChIKeyRHPKCLLIUOXARU-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.55
Rot. Bonds2

About (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine

(1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine (PubChem CID 130509015) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine
PubChem CID130509015
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name(1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine
SMILESCn1cnc(C(N)C2CSCCO2)c1
InChIInChI=1S/C9H15N3OS/c1-12-4-7(11-6-12)9(10)8-5-14-3-2-13-8/h4,6,8-9H,2-3,5,10H2,1H3
InChIKeyRHPKCLLIUOXARU-UHFFFAOYSA-N
XLogP0.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine?
The IUPAC name of (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine (CID 130509015) is (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine.
What is the SMILES notation for (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine?
The canonical SMILES for (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine is Cn1cnc(C(N)C2CSCCO2)c1.
What is the InChIKey of (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine?
The InChIKey is RHPKCLLIUOXARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-12-4-7(11-6-12)9(10)8-5-14-3-2-13-8/h4,6,8-9H,2-3,5,10H2,1H3.
What are the key properties of (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine?
(1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine has a molecular weight of 213.31 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)-(1,4-oxathian-2-yl)methanamine is sourced from PubChem (CID 130509015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).