1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine

C12H25NS2 — CID 79966638

IUPAC1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine
SMILESCCCC(C)CC(NC)C1CSCCS1
InChIInChI=1S/C12H25NS2/c1-4-5-10(2)8-11(13-3)12-9-14-6-7-15-12/h10-13H,4-9H2,1-3H3
InChIKeyLCDNTTIYUBPJKK-UHFFFAOYSA-N
MW247.47 g/mol
LogP3.25
Rot. Bonds6

About 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine

1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine (PubChem CID 79966638) has the molecular formula C12H25NS2 and a molecular weight of 247.47 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine
PubChem CID79966638
Molecular FormulaC12H25NS2
Molecular Weight247.47 g/mol
Exact Mass247.14
IUPAC Name1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine
SMILESCCCC(C)CC(NC)C1CSCCS1
InChIInChI=1S/C12H25NS2/c1-4-5-10(2)8-11(13-3)12-9-14-6-7-15-12/h10-13H,4-9H2,1-3H3
InChIKeyLCDNTTIYUBPJKK-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine (CID 79966638) is 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine is CCCC(C)CC(NC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine?
The InChIKey is LCDNTTIYUBPJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS2/c1-4-5-10(2)8-11(13-3)12-9-14-6-7-15-12/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine?
1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine has a molecular weight of 247.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine is sourced from PubChem (CID 79966638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).