3,4-dipentylthiazepine

C15H25NS — CID 135330059

IUPAC3,4-dipentylthiazepine
SMILESCCCCCC1=CC=CSN=C1CCCCC
InChIInChI=1S/C15H25NS/c1-3-5-7-10-14-11-9-13-17-16-15(14)12-8-6-4-2/h9,11,13H,3-8,10,12H2,1-2H3
InChIKeyHTHHWWDQIRPDSB-UHFFFAOYSA-N
MW251.44 g/mol
LogP5.69
Rot. Bonds8

About 3,4-dipentylthiazepine

3,4-dipentylthiazepine (PubChem CID 135330059) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 3,4-dipentylthiazepine.

Molecular Properties

Compound Name3,4-dipentylthiazepine
PubChem CID135330059
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name3,4-dipentylthiazepine
SMILESCCCCCC1=CC=CSN=C1CCCCC
InChIInChI=1S/C15H25NS/c1-3-5-7-10-14-11-9-13-17-16-15(14)12-8-6-4-2/h9,11,13H,3-8,10,12H2,1-2H3
InChIKeyHTHHWWDQIRPDSB-UHFFFAOYSA-N
XLogP5.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dipentylthiazepine?
The IUPAC name of 3,4-dipentylthiazepine (CID 135330059) is 3,4-dipentylthiazepine.
What is the SMILES notation for 3,4-dipentylthiazepine?
The canonical SMILES for 3,4-dipentylthiazepine is CCCCCC1=CC=CSN=C1CCCCC.
What is the InChIKey of 3,4-dipentylthiazepine?
The InChIKey is HTHHWWDQIRPDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-3-5-7-10-14-11-9-13-17-16-15(14)12-8-6-4-2/h9,11,13H,3-8,10,12H2,1-2H3.
What are the key properties of 3,4-dipentylthiazepine?
3,4-dipentylthiazepine has a molecular weight of 251.44 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dipentylthiazepine is sourced from PubChem (CID 135330059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).