1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine

C12H23NOS2 — CID 103345883

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(C1CCOC1)C1CSC(C)C(C)S1
InChIInChI=1S/C12H23NOS2/c1-8-9(2)16-11(7-15-8)12(13-3)10-4-5-14-6-10/h8-13H,4-7H2,1-3H3
InChIKeyNBPHMCJSWUGIFP-UHFFFAOYSA-N
MW261.46 g/mol
LogP2.24
Rot. Bonds3

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine

1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine (PubChem CID 103345883) has the molecular formula C12H23NOS2 and a molecular weight of 261.46 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine
PubChem CID103345883
Molecular FormulaC12H23NOS2
Molecular Weight261.46 g/mol
Exact Mass261.12
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(C1CCOC1)C1CSC(C)C(C)S1
InChIInChI=1S/C12H23NOS2/c1-8-9(2)16-11(7-15-8)12(13-3)10-4-5-14-6-10/h8-13H,4-7H2,1-3H3
InChIKeyNBPHMCJSWUGIFP-UHFFFAOYSA-N
XLogP2.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine (CID 103345883) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine is CNC(C1CCOC1)C1CSC(C)C(C)S1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine?
The InChIKey is NBPHMCJSWUGIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS2/c1-8-9(2)16-11(7-15-8)12(13-3)10-4-5-14-6-10/h8-13H,4-7H2,1-3H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine has a molecular weight of 261.46 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-(oxolan-3-yl)methanamine is sourced from PubChem (CID 103345883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).