N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine

C12H23NO2S — CID 115689513

IUPACN-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine
SMILESCCSC1(CNC2CCOC2)CCOCC1
InChIInChI=1S/C12H23NO2S/c1-2-16-12(4-7-14-8-5-12)10-13-11-3-6-15-9-11/h11,13H,2-10H2,1H3
InChIKeyJDZSQCMFBXGVLH-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.67
Rot. Bonds5

About N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine

N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine (PubChem CID 115689513) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine
PubChem CID115689513
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine
SMILESCCSC1(CNC2CCOC2)CCOCC1
InChIInChI=1S/C12H23NO2S/c1-2-16-12(4-7-14-8-5-12)10-13-11-3-6-15-9-11/h11,13H,2-10H2,1H3
InChIKeyJDZSQCMFBXGVLH-UHFFFAOYSA-N
XLogP1.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine?
The IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine (CID 115689513) is N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine.
What is the SMILES notation for N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine?
The canonical SMILES for N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine is CCSC1(CNC2CCOC2)CCOCC1.
What is the InChIKey of N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine?
The InChIKey is JDZSQCMFBXGVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-16-12(4-7-14-8-5-12)10-13-11-3-6-15-9-11/h11,13H,2-10H2,1H3.
What are the key properties of N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine?
N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine has a molecular weight of 245.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine is sourced from PubChem (CID 115689513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).