4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine

C22H31NOS2 — CID 23464711

IUPAC4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine
SMILESCCCCCCOCCN1CCC(=C(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C22H31NOS2/c1-2-3-4-5-15-24-16-14-23-12-10-19(11-13-23)22(20-8-6-17-25-20)21-9-7-18-26-21/h6-9,17-18H,2-5,10-16H2,1H3
InChIKeyKYISXOSTTGVPTH-UHFFFAOYSA-N
MW389.63 g/mol
LogP6.30
Rot. Bonds10

About 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine

4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine (PubChem CID 23464711) has the molecular formula C22H31NOS2 and a molecular weight of 389.63 g/mol. Its IUPAC name is 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine.

Molecular Properties

Compound Name4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine
PubChem CID23464711
Molecular FormulaC22H31NOS2
Molecular Weight389.63 g/mol
Exact Mass389.18
IUPAC Name4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine
SMILESCCCCCCOCCN1CCC(=C(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C22H31NOS2/c1-2-3-4-5-15-24-16-14-23-12-10-19(11-13-23)22(20-8-6-17-25-20)21-9-7-18-26-21/h6-9,17-18H,2-5,10-16H2,1H3
InChIKeyKYISXOSTTGVPTH-UHFFFAOYSA-N
XLogP6.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine?
The IUPAC name of 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine (CID 23464711) is 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine.
What is the SMILES notation for 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine?
The canonical SMILES for 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine is CCCCCCOCCN1CCC(=C(c2cccs2)c2cccs2)CC1.
What is the InChIKey of 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine?
The InChIKey is KYISXOSTTGVPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS2/c1-2-3-4-5-15-24-16-14-23-12-10-19(11-13-23)22(20-8-6-17-25-20)21-9-7-18-26-21/h6-9,17-18H,2-5,10-16H2,1H3.
What are the key properties of 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine?
4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine has a molecular weight of 389.63 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dithiophen-2-ylmethylidene)-1-(2-hexoxyethyl)piperidine is sourced from PubChem (CID 23464711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).