[5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine

C13H26N2OS — CID 79958271

IUPAC[5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CCCOCC2)C1
InChIInChI=1S/C13H26N2OS/c1-12(2)8-13(9-14,11-17-10-12)15-4-3-6-16-7-5-15/h3-11,14H2,1-2H3
InChIKeyFTNUHGIRLDOMAI-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.57
Rot. Bonds2

About [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine

[5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine (PubChem CID 79958271) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
PubChem CID79958271
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name[5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CCCOCC2)C1
InChIInChI=1S/C13H26N2OS/c1-12(2)8-13(9-14,11-17-10-12)15-4-3-6-16-7-5-15/h3-11,14H2,1-2H3
InChIKeyFTNUHGIRLDOMAI-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The IUPAC name of [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine (CID 79958271) is [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine.
What is the SMILES notation for [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The canonical SMILES for [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine is CC1(C)CSCC(CN)(N2CCCOCC2)C1.
What is the InChIKey of [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine?
The InChIKey is FTNUHGIRLDOMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-12(2)8-13(9-14,11-17-10-12)15-4-3-6-16-7-5-15/h3-11,14H2,1-2H3.
What are the key properties of [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine?
[5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine has a molecular weight of 258.43 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine is sourced from PubChem (CID 79958271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).