1,4-oxathian-2-yl(oxolan-3-yl)methanamine

C9H17NO2S — CID 79963411

IUPAC1,4-oxathian-2-yl(oxolan-3-yl)methanamine
SMILESNC(C1CCOC1)C1CSCCO1
InChIInChI=1S/C9H17NO2S/c10-9(7-1-2-11-5-7)8-6-13-4-3-12-8/h7-9H,1-6,10H2
InChIKeyPHWONYMAKLTXRE-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.48
Rot. Bonds2

About 1,4-oxathian-2-yl(oxolan-3-yl)methanamine

1,4-oxathian-2-yl(oxolan-3-yl)methanamine (PubChem CID 79963411) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1,4-oxathian-2-yl(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name1,4-oxathian-2-yl(oxolan-3-yl)methanamine
PubChem CID79963411
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1,4-oxathian-2-yl(oxolan-3-yl)methanamine
SMILESNC(C1CCOC1)C1CSCCO1
InChIInChI=1S/C9H17NO2S/c10-9(7-1-2-11-5-7)8-6-13-4-3-12-8/h7-9H,1-6,10H2
InChIKeyPHWONYMAKLTXRE-UHFFFAOYSA-N
XLogP0.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-oxathian-2-yl(oxolan-3-yl)methanol
CID 79963788
(1R)-1-(1,4-oxathian-2-yl)ethanamine
CID 104932096
cyclobutyl(oxolan-3-yl)methanamine
CID 64986324
2-methyl-1-(1,4-oxathian-2-yl)propan-1-amine
CID 79963119
oxan-4-yl(thiolan-3-yl)methanamine
CID 105147256
(1S)-1-(1,4-oxathian-2-yl)propan-1-amine
CID 104932260
[cyclopentyl(1,4-oxathian-2-yl)methyl]hydrazine
CID 105249541
[cycloheptyl(1,4-oxathian-2-yl)methyl]hydrazine
CID 105249607
1,9-dioxaspiro[5.5]undecan-4-yl(1,4-oxathian-2-yl)methanol
CID 79963284
(1R)-1-[(3S)-oxolan-3-yl]ethanamine
CID 95396571
bis(oxan-3-yl)methanamine
CID 107136437
[1,4-oxathian-2-yl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105249551

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-2-yl(oxolan-3-yl)methanamine?
The IUPAC name of 1,4-oxathian-2-yl(oxolan-3-yl)methanamine (CID 79963411) is 1,4-oxathian-2-yl(oxolan-3-yl)methanamine.
What is the SMILES notation for 1,4-oxathian-2-yl(oxolan-3-yl)methanamine?
The canonical SMILES for 1,4-oxathian-2-yl(oxolan-3-yl)methanamine is NC(C1CCOC1)C1CSCCO1.
What is the InChIKey of 1,4-oxathian-2-yl(oxolan-3-yl)methanamine?
The InChIKey is PHWONYMAKLTXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c10-9(7-1-2-11-5-7)8-6-13-4-3-12-8/h7-9H,1-6,10H2.
What are the key properties of 1,4-oxathian-2-yl(oxolan-3-yl)methanamine?
1,4-oxathian-2-yl(oxolan-3-yl)methanamine has a molecular weight of 203.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-2-yl(oxolan-3-yl)methanamine is sourced from PubChem (CID 79963411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).