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

C27H50ClN3S2 — CID 14533901

IUPAC2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine
SMILESCCCCCCCCCCCCSc1nc(Cl)nc(SCCCCCCCCCCCC)n1
InChIInChI=1S/C27H50ClN3S2/c1-3-5-7-9-11-13-15-17-19-21-23-32-26-29-25(28)30-27(31-26)33-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyRWJMOGQBJMVBFV-UHFFFAOYSA-N
MW516.31 g/mol
LogP10.55
Rot. Bonds24

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

2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine (PubChem CID 14533901) has the molecular formula C27H50ClN3S2 and a molecular weight of 516.31 g/mol. Its IUPAC name is 2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine
PubChem CID14533901
Molecular FormulaC27H50ClN3S2
Molecular Weight516.31 g/mol
Exact Mass515.31
IUPAC Name2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine
SMILESCCCCCCCCCCCCSc1nc(Cl)nc(SCCCCCCCCCCCC)n1
InChIInChI=1S/C27H50ClN3S2/c1-3-5-7-9-11-13-15-17-19-21-23-32-26-29-25(28)30-27(31-26)33-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyRWJMOGQBJMVBFV-UHFFFAOYSA-N
XLogP10.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.31
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 14533894
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CID 305795
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CID 14533900
CID 14533900
CID 19996662
CID 19996662
CID 20453730
CID 20453730
CID 21540823
CID 21540823
CID 22044292
CID 22044292
CID 54391732
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CID 58689492
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CID 71200995
CID 71200995

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine (CID 14533901) is 2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine is CCCCCCCCCCCCSc1nc(Cl)nc(SCCCCCCCCCCCC)n1.
What is the InChIKey of 2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine?
The InChIKey is RWJMOGQBJMVBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50ClN3S2/c1-3-5-7-9-11-13-15-17-19-21-23-32-26-29-25(28)30-27(31-26)33-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of 2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine?
2-chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine has a molecular weight of 516.31 g/mol, XLogP of 10.55, 24 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(dodecylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 14533901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).