N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine

C13H25NO3S — CID 107138862

IUPACN-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(C1CCCOC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H25NO3S/c1-2-14-13(11-6-5-8-17-10-11)12-7-3-4-9-18(12,15)16/h11-14H,2-10H2,1H3
InChIKeyQEXTVRVSSKZKKH-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.36
Rot. Bonds4

About N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine

N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine (PubChem CID 107138862) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine
PubChem CID107138862
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(C1CCCOC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H25NO3S/c1-2-14-13(11-6-5-8-17-10-11)12-7-3-4-9-18(12,15)16/h11-14H,2-10H2,1H3
InChIKeyQEXTVRVSSKZKKH-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclohexyl-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 114981214
N-[oxan-3-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 107138706
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
N-ethyl-1-(oxan-3-yl)pentan-1-amine
CID 65331760
N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-3-yl)methyl]ethanamine
CID 107136767
2-(ethylamino)-2-(oxan-3-yl)acetonitrile
CID 63741653
N-[1,9-dioxaspiro[5.5]undecan-4-yl(oxan-3-yl)methyl]ethanamine
CID 79910522
N-ethyl-1-(oxan-3-yl)-2-(oxan-4-yl)ethanamine
CID 65331868
3-(ethylamino)-3-(oxan-3-yl)propan-1-ol
CID 65239845
1-(1,1-dioxothian-2-yl)-N-methyldecan-1-amine
CID 115831653
ethyl 2-(ethylamino)-2-(oxan-3-yl)acetate
CID 63740064
N-[(2-methylcyclopropyl)-(oxolan-3-yl)methyl]ethanamine
CID 65419974

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine (CID 107138862) is N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine is CCNC(C1CCCOC1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine?
The InChIKey is QEXTVRVSSKZKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-2-14-13(11-6-5-8-17-10-11)12-7-3-4-9-18(12,15)16/h11-14H,2-10H2,1H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine?
N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine has a molecular weight of 275.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)-(oxan-3-yl)methyl]ethanamine is sourced from PubChem (CID 107138862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).