3-(1,3-dithian-2-yl)-N-methylpropan-1-amine

C8H17NS2 — CID 131711356

IUPAC3-(1,3-dithian-2-yl)-N-methylpropan-1-amine
SMILESCNCCCC1SCCCS1
InChIInChI=1S/C8H17NS2/c1-9-5-2-4-8-10-6-3-7-11-8/h8-9H,2-7H2,1H3
InChIKeyOTVUEUPJTOJSDH-UHFFFAOYSA-N
MW191.36 g/mol
LogP2.18
Rot. Bonds4

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

3-(1,3-dithian-2-yl)-N-methylpropan-1-amine (PubChem CID 131711356) has the molecular formula C8H17NS2 and a molecular weight of 191.36 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)-N-methylpropan-1-amine
PubChem CID131711356
Molecular FormulaC8H17NS2
Molecular Weight191.36 g/mol
Exact Mass191.08
IUPAC Name3-(1,3-dithian-2-yl)-N-methylpropan-1-amine
SMILESCNCCCC1SCCCS1
InChIInChI=1S/C8H17NS2/c1-9-5-2-4-8-10-6-3-7-11-8/h8-9H,2-7H2,1H3
InChIKeyOTVUEUPJTOJSDH-UHFFFAOYSA-N
XLogP2.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1,3-dithian-2-yl)propyl]-1,3-dithiane
CID 11196758
2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
CID 3335424
2-nonyl-1,3-dithiane
CID 577314
2-(5-chloropentyl)-1,3-dithiane
CID 134895148
2-pent-4-enyl-1,3-dithiane
CID 4226111
3-cyclohexyl-N-methylpropan-1-amine
CID 3028091
3-cyclopentyl-N-methylpropan-1-amine;hydrochloride
CID 75530738
3-(1,3-dithian-2-yl)propanoyl chloride
CID 87094253
3-(1-ethylpyrrolidin-2-yl)-N-methylpropan-1-amine
CID 102569972
2-[2-(1,3-dithiolan-2-yl)ethyl]-1,3-dithiolane
CID 13199381
N-methyl-3-(3-methylcyclobutyl)propan-1-amine
CID 119055096
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine (CID 131711356) is 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine is CNCCCC1SCCCS1.
What is the InChIKey of 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine?
The InChIKey is OTVUEUPJTOJSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS2/c1-9-5-2-4-8-10-6-3-7-11-8/h8-9H,2-7H2,1H3.
What are the key properties of 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine?
3-(1,3-dithian-2-yl)-N-methylpropan-1-amine has a molecular weight of 191.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 131711356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).