2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine

C14H16ClN3OS — CID 63402170

IUPAC2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine
SMILESCc1ccc(Sc2nc(Cl)nc(OC(C)C)n2)c(C)c1
InChIInChI=1S/C14H16ClN3OS/c1-8(2)19-13-16-12(15)17-14(18-13)20-11-6-5-9(3)7-10(11)4/h5-8H,1-4H3
InChIKeyLBODWUZOOAXJCM-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.08
Rot. Bonds4

About 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine

2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine (PubChem CID 63402170) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine
PubChem CID63402170
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine
SMILESCc1ccc(Sc2nc(Cl)nc(OC(C)C)n2)c(C)c1
InChIInChI=1S/C14H16ClN3OS/c1-8(2)19-13-16-12(15)17-14(18-13)20-11-6-5-9(3)7-10(11)4/h5-8H,1-4H3
InChIKeyLBODWUZOOAXJCM-UHFFFAOYSA-N
XLogP4.08
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine (CID 63402170) is 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine is Cc1ccc(Sc2nc(Cl)nc(OC(C)C)n2)c(C)c1.
What is the InChIKey of 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine?
The InChIKey is LBODWUZOOAXJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-8(2)19-13-16-12(15)17-14(18-13)20-11-6-5-9(3)7-10(11)4/h5-8H,1-4H3.
What are the key properties of 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine?
2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine has a molecular weight of 309.82 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazine is sourced from PubChem (CID 63402170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).