1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine

C14H29NS2 — CID 114200967

IUPAC1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)C)C1CSCCS1
InChIInChI=1S/C14H29NS2/c1-5-15-13(9-12(4)8-11(2)3)14-10-16-6-7-17-14/h11-15H,5-10H2,1-4H3
InChIKeyRCJGPOWFNKGIAS-UHFFFAOYSA-N
MW275.53 g/mol
LogP3.89
Rot. Bonds7

About 1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine

1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine (PubChem CID 114200967) has the molecular formula C14H29NS2 and a molecular weight of 275.53 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine
PubChem CID114200967
Molecular FormulaC14H29NS2
Molecular Weight275.53 g/mol
Exact Mass275.17
IUPAC Name1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)C)C1CSCCS1
InChIInChI=1S/C14H29NS2/c1-5-15-13(9-12(4)8-11(2)3)14-10-16-6-7-17-14/h11-15H,5-10H2,1-4H3
InChIKeyRCJGPOWFNKGIAS-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.53
LogP ≤ 53.89
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-ethyl-3,5-dimethylhexan-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine (CID 114200967) is 1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine is CCNC(CC(C)CC(C)C)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine?
The InChIKey is RCJGPOWFNKGIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS2/c1-5-15-13(9-12(4)8-11(2)3)14-10-16-6-7-17-14/h11-15H,5-10H2,1-4H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine?
1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine has a molecular weight of 275.53 g/mol, XLogP of 3.89, 7 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-ethyl-3,5-dimethylhexan-1-amine is sourced from PubChem (CID 114200967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).