2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine

C19H34ClN3S2 — CID 14533900

IUPAC2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine
SMILESCCCCCCCCSc1nc(Cl)nc(SCCCCCCCC)n1
InChIInChI=1S/C19H34ClN3S2/c1-3-5-7-9-11-13-15-24-18-21-17(20)22-19(23-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyXAOOAGGWWYTXPM-UHFFFAOYSA-N
MW404.09 g/mol
LogP7.43
Rot. Bonds16

About 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine

2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine (PubChem CID 14533900) has the molecular formula C19H34ClN3S2 and a molecular weight of 404.09 g/mol. Its IUPAC name is 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine
PubChem CID14533900
Molecular FormulaC19H34ClN3S2
Molecular Weight404.09 g/mol
Exact Mass403.19
IUPAC Name2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine
SMILESCCCCCCCCSc1nc(Cl)nc(SCCCCCCCC)n1
InChIInChI=1S/C19H34ClN3S2/c1-3-5-7-9-11-13-15-24-18-21-17(20)22-19(23-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyXAOOAGGWWYTXPM-UHFFFAOYSA-N
XLogP7.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.09
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dichloro-6-octylsulfanyl-1,3,5-triazine
CID 14533894
2,4,6-Tris(butylsulfanyl)-1,3,5-triazine
CID 305795
2,4,6-Tris(octylthio)-1,3,5-triazine
CID 119026114
2,4-Dichloro-6-dodecylsulfanyl-1,3,5-triazine
CID 3705221
2-Chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine
CID 14533901
2,4-Dichloro-6-hexadecylsulfanyl-1,3,5-triazine
CID 19996662
2-N,2-N,4-N,6-tetrakis(hexylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 20453730
2-Octadecylsulfanyl-1,3,5-triazine
CID 21540823
2,4-Bis(octylsulfanyl)-1,3,5-triazine
CID 22044292
4,6-Bis(octylsulfanyl)-1,3,5-triazin-2-amine
CID 54391732
2,4,6-Tris(propylsulfanyl)-1,3,5-triazine
CID 58689492
[4,6-Bis(butyl-methyl-methylidyne-lambda6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-lambda6-sulfane
CID 71200995

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine (CID 14533900) is 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine is CCCCCCCCSc1nc(Cl)nc(SCCCCCCCC)n1.
What is the InChIKey of 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine?
The InChIKey is XAOOAGGWWYTXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34ClN3S2/c1-3-5-7-9-11-13-15-24-18-21-17(20)22-19(23-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine?
2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine has a molecular weight of 404.09 g/mol, XLogP of 7.43, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 14533900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).