4,4-dithiophen-2-ylbut-3-en-2-amine

C12H13NS2 — CID 57158500

IUPAC4,4-dithiophen-2-ylbut-3-en-2-amine
SMILESCC(N)C=C(c1cccs1)c1cccs1
InChIInChI=1S/C12H13NS2/c1-9(13)8-10(11-4-2-6-14-11)12-5-3-7-15-12/h2-9H,13H2,1H3
InChIKeyMPMSDAJIMMQXKO-UHFFFAOYSA-N
MW235.38 g/mol
LogP3.59
Rot. Bonds3

About 4,4-dithiophen-2-ylbut-3-en-2-amine

4,4-dithiophen-2-ylbut-3-en-2-amine (PubChem CID 57158500) has the molecular formula C12H13NS2 and a molecular weight of 235.38 g/mol. Its IUPAC name is 4,4-dithiophen-2-ylbut-3-en-2-amine.

Molecular Properties

Compound Name4,4-dithiophen-2-ylbut-3-en-2-amine
PubChem CID57158500
Molecular FormulaC12H13NS2
Molecular Weight235.38 g/mol
Exact Mass235.05
IUPAC Name4,4-dithiophen-2-ylbut-3-en-2-amine
SMILESCC(N)C=C(c1cccs1)c1cccs1
InChIInChI=1S/C12H13NS2/c1-9(13)8-10(11-4-2-6-14-11)12-5-3-7-15-12/h2-9H,13H2,1H3
InChIKeyMPMSDAJIMMQXKO-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dithiophen-2-ylbut-3-en-2-amine?
The IUPAC name of 4,4-dithiophen-2-ylbut-3-en-2-amine (CID 57158500) is 4,4-dithiophen-2-ylbut-3-en-2-amine.
What is the SMILES notation for 4,4-dithiophen-2-ylbut-3-en-2-amine?
The canonical SMILES for 4,4-dithiophen-2-ylbut-3-en-2-amine is CC(N)C=C(c1cccs1)c1cccs1.
What is the InChIKey of 4,4-dithiophen-2-ylbut-3-en-2-amine?
The InChIKey is MPMSDAJIMMQXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS2/c1-9(13)8-10(11-4-2-6-14-11)12-5-3-7-15-12/h2-9H,13H2,1H3.
What are the key properties of 4,4-dithiophen-2-ylbut-3-en-2-amine?
4,4-dithiophen-2-ylbut-3-en-2-amine has a molecular weight of 235.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dithiophen-2-ylbut-3-en-2-amine is sourced from PubChem (CID 57158500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).