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

C16H33NS2 — CID 115388185

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)C1SCCSC1CC
InChIInChI=1S/C16H33NS2/c1-4-7-8-9-10-14(17-11-5-2)16-15(6-3)18-12-13-19-16/h14-17H,4-13H2,1-3H3
InChIKeyJHDDGAMRBITWKS-UHFFFAOYSA-N
MW303.58 g/mol
LogP4.95
Rot. Bonds10

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

1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine (PubChem CID 115388185) has the molecular formula C16H33NS2 and a molecular weight of 303.58 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine
PubChem CID115388185
Molecular FormulaC16H33NS2
Molecular Weight303.58 g/mol
Exact Mass303.21
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)C1SCCSC1CC
InChIInChI=1S/C16H33NS2/c1-4-7-8-9-10-14(17-11-5-2)16-15(6-3)18-12-13-19-16/h14-17H,4-13H2,1-3H3
InChIKeyJHDDGAMRBITWKS-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
CID 115387777
1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine
CID 114856771
1-(3-ethyl-1,4-dithian-2-yl)nonylhydrazine
CID 105259853
1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 115517599
N-[2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 113299761
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine
CID 115387051
1-cyclopropyl-N-propyltridecan-1-amine
CID 63413531
5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)-N-propylpentan-1-amine
CID 115517593
1-(2,2-dimethylcyclopropyl)-N-propylundecan-1-amine
CID 107004336
N-[1-(3-ethyl-1,4-dithian-2-yl)-2-pyridin-2-ylethyl]propan-1-amine
CID 115388154
1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 115388166
1-cyclopropyl-N-propylhexan-1-amine
CID 62600983

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine (CID 115388185) is 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine is CCCCCCC(NCCC)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine?
The InChIKey is JHDDGAMRBITWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS2/c1-4-7-8-9-10-14(17-11-5-2)16-15(6-3)18-12-13-19-16/h14-17H,4-13H2,1-3H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine?
1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine has a molecular weight of 303.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine is sourced from PubChem (CID 115388185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).