2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine

C13H20ClN3OS — CID 63402217

IUPAC2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine
SMILESCCCOc1nc(Cl)nc(SC2CCCC(C)C2)n1
InChIInChI=1S/C13H20ClN3OS/c1-3-7-18-12-15-11(14)16-13(17-12)19-10-6-4-5-9(2)8-10/h9-10H,3-8H2,1-2H3
InChIKeyLSIFIVAVKNXXDK-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.98
Rot. Bonds5

About 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine

2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine (PubChem CID 63402217) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine
PubChem CID63402217
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine
SMILESCCCOc1nc(Cl)nc(SC2CCCC(C)C2)n1
InChIInChI=1S/C13H20ClN3OS/c1-3-7-18-12-15-11(14)16-13(17-12)19-10-6-4-5-9(2)8-10/h9-10H,3-8H2,1-2H3
InChIKeyLSIFIVAVKNXXDK-UHFFFAOYSA-N
XLogP3.98
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine (CID 63402217) is 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine is CCCOc1nc(Cl)nc(SC2CCCC(C)C2)n1.
What is the InChIKey of 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine?
The InChIKey is LSIFIVAVKNXXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-3-7-18-12-15-11(14)16-13(17-12)19-10-6-4-5-9(2)8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine?
2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine has a molecular weight of 301.84 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylcyclohexyl)sulfanyl-6-propoxy-1,3,5-triazine is sourced from PubChem (CID 63402217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).