[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine

C13H26N2OS — CID 79951129

IUPAC[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine
SMILESCC1CN(C2(CN)CCCSC2C)CCCO1
InChIInChI=1S/C13H26N2OS/c1-11-9-15(6-4-7-16-11)13(10-14)5-3-8-17-12(13)2/h11-12H,3-10,14H2,1-2H3
InChIKeyYNLDEYQXCAYEFW-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.71
Rot. Bonds2

About [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine

[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine (PubChem CID 79951129) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine
PubChem CID79951129
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine
SMILESCC1CN(C2(CN)CCCSC2C)CCCO1
InChIInChI=1S/C13H26N2OS/c1-11-9-15(6-4-7-16-11)13(10-14)5-3-8-17-12(13)2/h11-12H,3-10,14H2,1-2H3
InChIKeyYNLDEYQXCAYEFW-UHFFFAOYSA-N
XLogP1.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The IUPAC name of [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine (CID 79951129) is [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine.
What is the SMILES notation for [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The canonical SMILES for [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine is CC1CN(C2(CN)CCCSC2C)CCCO1.
What is the InChIKey of [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The InChIKey is YNLDEYQXCAYEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11-9-15(6-4-7-16-11)13(10-14)5-3-8-17-12(13)2/h11-12H,3-10,14H2,1-2H3.
What are the key properties of [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine?
[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine has a molecular weight of 258.43 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine is sourced from PubChem (CID 79951129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).