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

C18H23NS2 — CID 23423750

IUPAC1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine
SMILESCC(C=C(c1cccs1)c1cccs1)N1CCCCC1C
InChIInChI=1S/C18H23NS2/c1-14-7-3-4-10-19(14)15(2)13-16(17-8-5-11-20-17)18-9-6-12-21-18/h5-6,8-9,11-15H,3-4,7,10H2,1-2H3
InChIKeyPEVFOJAVHPZOBJ-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.50
Rot. Bonds4

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

1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine (PubChem CID 23423750) 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)-2-methylpiperidine.

Molecular Properties

Compound Name1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine
PubChem CID23423750
Molecular FormulaC18H23NS2
Molecular Weight317.52 g/mol
Exact Mass317.13
IUPAC Name1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine
SMILESCC(C=C(c1cccs1)c1cccs1)N1CCCCC1C
InChIInChI=1S/C18H23NS2/c1-14-7-3-4-10-19(14)15(2)13-16(17-8-5-11-20-17)18-9-6-12-21-18/h5-6,8-9,11-15H,3-4,7,10H2,1-2H3
InChIKeyPEVFOJAVHPZOBJ-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
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)-2-methylpiperidine?
The IUPAC name of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine (CID 23423750) is 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine.
What is the SMILES notation for 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine?
The canonical SMILES for 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine is CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C.
What is the InChIKey of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine?
The InChIKey is PEVFOJAVHPZOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS2/c1-14-7-3-4-10-19(14)15(2)13-16(17-8-5-11-20-17)18-9-6-12-21-18/h5-6,8-9,11-15H,3-4,7,10H2,1-2H3.
What are the key properties of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine?
1-(4,4-dithiophen-2-ylbut-3-en-2-yl)-2-methylpiperidine has a molecular weight of 317.52 g/mol, XLogP of 5.50, 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)-2-methylpiperidine is sourced from PubChem (CID 23423750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).