5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine

C26H33NS2 — CID 14652265

IUPAC5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
SMILESCCN(CC)CC#CCCC1(C(c2ccccc2)c2ccccc2)SCCCS1
InChIInChI=1S/C26H33NS2/c1-3-27(4-2)20-13-7-12-19-26(28-21-14-22-29-26)25(23-15-8-5-9-16-23)24-17-10-6-11-18-24/h5-6,8-11,15-18,25H,3-4,12,14,19-22H2,1-2H3
InChIKeyRLHBOVNBLQCYIL-UHFFFAOYSA-N
MW423.69 g/mol
LogP6.51
Rot. Bonds8

About 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine

5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine (PubChem CID 14652265) has the molecular formula C26H33NS2 and a molecular weight of 423.69 g/mol. Its IUPAC name is 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine.

Molecular Properties

Compound Name5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
PubChem CID14652265
Molecular FormulaC26H33NS2
Molecular Weight423.69 g/mol
Exact Mass423.21
IUPAC Name5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
SMILESCCN(CC)CC#CCCC1(C(c2ccccc2)c2ccccc2)SCCCS1
InChIInChI=1S/C26H33NS2/c1-3-27(4-2)20-13-7-12-19-26(28-21-14-22-29-26)25(23-15-8-5-9-16-23)24-17-10-6-11-18-24/h5-6,8-11,15-18,25H,3-4,12,14,19-22H2,1-2H3
InChIKeyRLHBOVNBLQCYIL-UHFFFAOYSA-N
XLogP6.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine?
The IUPAC name of 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine (CID 14652265) is 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine.
What is the SMILES notation for 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine?
The canonical SMILES for 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine is CCN(CC)CC#CCCC1(C(c2ccccc2)c2ccccc2)SCCCS1.
What is the InChIKey of 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine?
The InChIKey is RLHBOVNBLQCYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NS2/c1-3-27(4-2)20-13-7-12-19-26(28-21-14-22-29-26)25(23-15-8-5-9-16-23)24-17-10-6-11-18-24/h5-6,8-11,15-18,25H,3-4,12,14,19-22H2,1-2H3.
What are the key properties of 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine?
5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine has a molecular weight of 423.69 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine is sourced from PubChem (CID 14652265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).