1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine

C18H23NS2 — CID 23423751

IUPAC1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine
SMILESCC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
InChIInChI=1S/C18H23NS2/c1-14-6-3-9-19(13-14)15(2)12-16(17-7-4-10-20-17)18-8-5-11-21-18/h4-5,7-8,10-12,14-15H,3,6,9,13H2,1-2H3
InChIKeyDRHHXMDPOKHINI-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.36
Rot. Bonds4

About 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine

1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine (PubChem CID 23423751) has the molecular formula C18H23NS2 and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine.

Molecular Properties

Compound Name1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine
PubChem CID23423751
Molecular FormulaC18H23NS2
Molecular Weight317.52 g/mol
Exact Mass317.13
IUPAC Name1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine
SMILESCC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
InChIInChI=1S/C18H23NS2/c1-14-6-3-9-19(13-14)15(2)12-16(17-7-4-10-20-17)18-8-5-11-21-18/h4-5,7-8,10-12,14-15H,3,6,9,13H2,1-2H3
InChIKeyDRHHXMDPOKHINI-UHFFFAOYSA-N
XLogP5.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine?
The IUPAC name of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine (CID 23423751) is 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine.
What is the SMILES notation for 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine?
The canonical SMILES for 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine is CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1.
What is the InChIKey of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine?
The InChIKey is DRHHXMDPOKHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS2/c1-14-6-3-9-19(13-14)15(2)12-16(17-7-4-10-20-17)18-8-5-11-21-18/h4-5,7-8,10-12,14-15H,3,6,9,13H2,1-2H3.
What are the key properties of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine?
1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine has a molecular weight of 317.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-3-methylpiperidine is sourced from PubChem (CID 23423751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).