1,4-dithian-2-yl(thiophen-3-yl)methanamine

C9H13NS3 — CID 79970704

IUPAC1,4-dithian-2-yl(thiophen-3-yl)methanamine
SMILESNC(c1ccsc1)C1CSCCS1
InChIInChI=1S/C9H13NS3/c10-9(7-1-2-11-5-7)8-6-12-3-4-13-8/h1-2,5,8-9H,3-4,6,10H2
InChIKeyGAFZEULHRFHDNY-UHFFFAOYSA-N
MW231.41 g/mol
LogP2.60
Rot. Bonds2

About 1,4-dithian-2-yl(thiophen-3-yl)methanamine

1,4-dithian-2-yl(thiophen-3-yl)methanamine (PubChem CID 79970704) has the molecular formula C9H13NS3 and a molecular weight of 231.41 g/mol. Its IUPAC name is 1,4-dithian-2-yl(thiophen-3-yl)methanamine.

Molecular Properties

Compound Name1,4-dithian-2-yl(thiophen-3-yl)methanamine
PubChem CID79970704
Molecular FormulaC9H13NS3
Molecular Weight231.41 g/mol
Exact Mass231.02
IUPAC Name1,4-dithian-2-yl(thiophen-3-yl)methanamine
SMILESNC(c1ccsc1)C1CSCCS1
InChIInChI=1S/C9H13NS3/c10-9(7-1-2-11-5-7)8-6-12-3-4-13-8/h1-2,5,8-9H,3-4,6,10H2
InChIKeyGAFZEULHRFHDNY-UHFFFAOYSA-N
XLogP2.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-difluorophenyl)-(1,4-dithian-2-yl)methanamine
CID 79971780
(S)-cyclobutyl(thiophen-3-yl)methanamine
CID 96933189
(3-ethylcyclopentyl)-thiophen-3-ylmethanamine
CID 65410617
1,4-dithian-2-yl-(2-methylpyrazol-3-yl)methanamine
CID 79972695
1,4-dithian-2-yl-(3-fluoro-4-pyridinyl)methanamine
CID 104738535
(5-methyloxolan-3-yl)-thiophen-3-ylmethanamine
CID 104988595
(2-methylcyclopentyl)-thiophen-3-ylmethanamine
CID 107189168
(3-ethyl-1,4-dithian-2-yl)-thiophen-3-ylmethanol
CID 115386492
1-(3-methylsulfonylthiomorpholin-4-yl)-1-thiophen-3-ylpropan-2-amine
CID 66382366
N-[thiolan-2-yl(thiophen-3-yl)methyl]ethanamine
CID 80626981
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine
CID 79971387
(1,4-dimethylpiperazin-2-yl)-thiophen-3-ylmethanamine
CID 79659584

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl(thiophen-3-yl)methanamine?
The IUPAC name of 1,4-dithian-2-yl(thiophen-3-yl)methanamine (CID 79970704) is 1,4-dithian-2-yl(thiophen-3-yl)methanamine.
What is the SMILES notation for 1,4-dithian-2-yl(thiophen-3-yl)methanamine?
The canonical SMILES for 1,4-dithian-2-yl(thiophen-3-yl)methanamine is NC(c1ccsc1)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl(thiophen-3-yl)methanamine?
The InChIKey is GAFZEULHRFHDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS3/c10-9(7-1-2-11-5-7)8-6-12-3-4-13-8/h1-2,5,8-9H,3-4,6,10H2.
What are the key properties of 1,4-dithian-2-yl(thiophen-3-yl)methanamine?
1,4-dithian-2-yl(thiophen-3-yl)methanamine has a molecular weight of 231.41 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl(thiophen-3-yl)methanamine is sourced from PubChem (CID 79970704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).