4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride

C14H18ClNS2 — CID 22028

IUPAC4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride
SMILESCC(C=C(c1cccs1)c1cccs1)[NH+](C)C.[Cl-]
InChIInChI=1S/C14H17NS2.ClH/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14;/h4-11H,1-3H3;1H
InChIKeyOBFGNODOJKVYIR-UHFFFAOYSA-N
MW299.89 g/mol
LogP-0.22
Rot. Bonds4

About 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride

4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride (PubChem CID 22028) has the molecular formula C14H18ClNS2 and a molecular weight of 299.89 g/mol. Its IUPAC name is 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride.

Molecular Properties

Compound Name4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride
PubChem CID22028
Molecular FormulaC14H18ClNS2
Molecular Weight299.89 g/mol
Exact Mass299.06
IUPAC Name4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride
SMILESCC(C=C(c1cccs1)c1cccs1)[NH+](C)C.[Cl-]
InChIInChI=1S/C14H17NS2.ClH/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14;/h4-11H,1-3H3;1H
InChIKeyOBFGNODOJKVYIR-UHFFFAOYSA-N
XLogP-0.22
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride?
The IUPAC name of 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride (CID 22028) is 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride.
What is the SMILES notation for 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride?
The canonical SMILES for 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride is CC(C=C(c1cccs1)c1cccs1)[NH+](C)C.[Cl-].
What is the InChIKey of 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride?
The InChIKey is OBFGNODOJKVYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS2.ClH/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14;/h4-11H,1-3H3;1H.
What are the key properties of 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride?
4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride has a molecular weight of 299.89 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dithiophen-2-ylbut-3-en-2-yl(dimethyl)azanium chloride is sourced from PubChem (CID 22028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).