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

C17H21NS2 — CID 3041503

IUPAC1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine
SMILESCC(C=C(c1cccs1)c1cccs1)N1CCCCC1
InChIInChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3
InChIKeyFQRWJLVMJCKSME-UHFFFAOYSA-N
MW303.50 g/mol
LogP5.12
Rot. Bonds4

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

1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine (PubChem CID 3041503) has the molecular formula C17H21NS2 and a molecular weight of 303.50 g/mol. Its IUPAC name is 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine.

Molecular Properties

Compound Name1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine
PubChem CID3041503
Molecular FormulaC17H21NS2
Molecular Weight303.50 g/mol
Exact Mass303.11
IUPAC Name1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine
SMILESCC(C=C(c1cccs1)c1cccs1)N1CCCCC1
InChIInChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3
InChIKeyFQRWJLVMJCKSME-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.50
LogP ≤ 55.12
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)piperidine?
The IUPAC name of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine (CID 3041503) is 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine.
What is the SMILES notation for 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine?
The canonical SMILES for 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine is CC(C=C(c1cccs1)c1cccs1)N1CCCCC1.
What is the InChIKey of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine?
The InChIKey is FQRWJLVMJCKSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3.
What are the key properties of 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine?
1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine has a molecular weight of 303.50 g/mol, XLogP of 5.12, 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)piperidine is sourced from PubChem (CID 3041503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).