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

C11H22N2OS — CID 62986373

IUPAC[3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
SMILESNCC1(N2CCCOCC2)CCCSC1
InChIInChI=1S/C11H22N2OS/c12-9-11(3-1-8-15-10-11)13-4-2-6-14-7-5-13/h1-10,12H2
InChIKeyDUDNDUMPIZUAKP-UHFFFAOYSA-N
MW230.38 g/mol
LogP0.93
Rot. Bonds2

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

[3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine (PubChem CID 62986373) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
PubChem CID62986373
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name[3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
SMILESNCC1(N2CCCOCC2)CCCSC1
InChIInChI=1S/C11H22N2OS/c12-9-11(3-1-8-15-10-11)13-4-2-6-14-7-5-13/h1-10,12H2
InChIKeyDUDNDUMPIZUAKP-UHFFFAOYSA-N
XLogP0.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The IUPAC name of [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine (CID 62986373) is [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine.
What is the SMILES notation for [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The canonical SMILES for [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine is NCC1(N2CCCOCC2)CCCSC1.
What is the InChIKey of [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The InChIKey is DUDNDUMPIZUAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c12-9-11(3-1-8-15-10-11)13-4-2-6-14-7-5-13/h1-10,12H2.
What are the key properties of [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine?
[3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine has a molecular weight of 230.38 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine is sourced from PubChem (CID 62986373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).