4-[(2,5-dimethylphenyl)methyl]thiomorpholine

C13H19NS — CID 1377102

IUPAC4-[(2,5-dimethylphenyl)methyl]thiomorpholine
SMILESCc1ccc(C)c(CN2CCSCC2)c1
InChIInChI=1S/C13H19NS/c1-11-3-4-12(2)13(9-11)10-14-5-7-15-8-6-14/h3-4,9H,5-8,10H2,1-2H3
InChIKeyPLVKZAZSHMHQQG-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.85
Rot. Bonds2

About 4-[(2,5-dimethylphenyl)methyl]thiomorpholine

4-[(2,5-dimethylphenyl)methyl]thiomorpholine (PubChem CID 1377102) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]thiomorpholine
PubChem CID1377102
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-[(2,5-dimethylphenyl)methyl]thiomorpholine
SMILESCc1ccc(C)c(CN2CCSCC2)c1
InChIInChI=1S/C13H19NS/c1-11-3-4-12(2)13(9-11)10-14-5-7-15-8-6-14/h3-4,9H,5-8,10H2,1-2H3
InChIKeyPLVKZAZSHMHQQG-UHFFFAOYSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methyl]thiomorpholine?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]thiomorpholine (CID 1377102) is 4-[(2,5-dimethylphenyl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]thiomorpholine?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]thiomorpholine is Cc1ccc(C)c(CN2CCSCC2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]thiomorpholine?
The InChIKey is PLVKZAZSHMHQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-3-4-12(2)13(9-11)10-14-5-7-15-8-6-14/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]thiomorpholine?
4-[(2,5-dimethylphenyl)methyl]thiomorpholine has a molecular weight of 221.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]thiomorpholine is sourced from PubChem (CID 1377102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).