4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine

C16H25NS — CID 2804957

IUPAC4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine
SMILESCc1c(C)c(C)c(CN2CCSCC2)c(C)c1C
InChIInChI=1S/C16H25NS/c1-11-12(2)14(4)16(15(5)13(11)3)10-17-6-8-18-9-7-17/h6-10H2,1-5H3
InChIKeyYONOEZZTUAGYKJ-UHFFFAOYSA-N
MW263.45 g/mol
LogP3.78
Rot. Bonds2

About 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine

4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine (PubChem CID 2804957) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine
PubChem CID2804957
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine
SMILESCc1c(C)c(C)c(CN2CCSCC2)c(C)c1C
InChIInChI=1S/C16H25NS/c1-11-12(2)14(4)16(15(5)13(11)3)10-17-6-8-18-9-7-17/h6-10H2,1-5H3
InChIKeyYONOEZZTUAGYKJ-UHFFFAOYSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine?
The IUPAC name of 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine (CID 2804957) is 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine?
The canonical SMILES for 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine is Cc1c(C)c(C)c(CN2CCSCC2)c(C)c1C.
What is the InChIKey of 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine?
The InChIKey is YONOEZZTUAGYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-11-12(2)14(4)16(15(5)13(11)3)10-17-6-8-18-9-7-17/h6-10H2,1-5H3.
What are the key properties of 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine?
4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine has a molecular weight of 263.45 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4,5,6-pentamethylphenyl)methyl]thiomorpholine is sourced from PubChem (CID 2804957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).