3-ethyl-1-(thiolan-2-yl)heptan-1-amine

C13H27NS — CID 80622703

IUPAC3-ethyl-1-(thiolan-2-yl)heptan-1-amine
SMILESCCCCC(CC)CC(N)C1CCCS1
InChIInChI=1S/C13H27NS/c1-3-5-7-11(4-2)10-12(14)13-8-6-9-15-13/h11-13H,3-10,14H2,1-2H3
InChIKeyADVGGJQYZJGLTE-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.82
Rot. Bonds7

About 3-ethyl-1-(thiolan-2-yl)heptan-1-amine

3-ethyl-1-(thiolan-2-yl)heptan-1-amine (PubChem CID 80622703) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 3-ethyl-1-(thiolan-2-yl)heptan-1-amine.

Molecular Properties

Compound Name3-ethyl-1-(thiolan-2-yl)heptan-1-amine
PubChem CID80622703
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name3-ethyl-1-(thiolan-2-yl)heptan-1-amine
SMILESCCCCC(CC)CC(N)C1CCCS1
InChIInChI=1S/C13H27NS/c1-3-5-7-11(4-2)10-12(14)13-8-6-9-15-13/h11-13H,3-10,14H2,1-2H3
InChIKeyADVGGJQYZJGLTE-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(thiolan-2-yl)hexan-1-amine
CID 80622704
2-octan-4-ylthiolane
CID 163811177
5-methyl-1-(thiolan-2-yl)hexan-1-amine
CID 83160752
3-ethyl-1-(3-methylcyclohexyl)heptan-1-amine
CID 63414730
1-cyclopentyl-4-ethyloctan-2-amine
CID 115806470
3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-amine
CID 114097337
3-ethyl-1-(4-propylcyclohexyl)heptan-1-amine
CID 65423369
1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine
CID 115806090
1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol
CID 79970852
4-methoxy-1-(thian-2-yl)butan-1-amine
CID 114856664
3-ethyl-1-(thiolan-3-yl)heptan-1-ol
CID 105080644
(5S)-3,5-diethylnonane;methane
CID 159387669

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(thiolan-2-yl)heptan-1-amine?
The IUPAC name of 3-ethyl-1-(thiolan-2-yl)heptan-1-amine (CID 80622703) is 3-ethyl-1-(thiolan-2-yl)heptan-1-amine.
What is the SMILES notation for 3-ethyl-1-(thiolan-2-yl)heptan-1-amine?
The canonical SMILES for 3-ethyl-1-(thiolan-2-yl)heptan-1-amine is CCCCC(CC)CC(N)C1CCCS1.
What is the InChIKey of 3-ethyl-1-(thiolan-2-yl)heptan-1-amine?
The InChIKey is ADVGGJQYZJGLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-3-5-7-11(4-2)10-12(14)13-8-6-9-15-13/h11-13H,3-10,14H2,1-2H3.
What are the key properties of 3-ethyl-1-(thiolan-2-yl)heptan-1-amine?
3-ethyl-1-(thiolan-2-yl)heptan-1-amine has a molecular weight of 229.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(thiolan-2-yl)heptan-1-amine is sourced from PubChem (CID 80622703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).