2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol

C13H20OS — CID 115659543

IUPAC2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol
SMILESCc1cc(C)c(CSC(C)CO)c(C)c1
InChIInChI=1S/C13H20OS/c1-9-5-10(2)13(11(3)6-9)8-15-12(4)7-14/h5-6,12,14H,7-8H2,1-4H3
InChIKeyCZBYUQZGFKTVFY-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.23
Rot. Bonds4

About 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol

2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol (PubChem CID 115659543) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol
PubChem CID115659543
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol
SMILESCc1cc(C)c(CSC(C)CO)c(C)c1
InChIInChI=1S/C13H20OS/c1-9-5-10(2)13(11(3)6-9)8-15-12(4)7-14/h5-6,12,14H,7-8H2,1-4H3
InChIKeyCZBYUQZGFKTVFY-UHFFFAOYSA-N
XLogP3.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol?
The IUPAC name of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol (CID 115659543) is 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol is Cc1cc(C)c(CSC(C)CO)c(C)c1.
What is the InChIKey of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol?
The InChIKey is CZBYUQZGFKTVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-9-5-10(2)13(11(3)6-9)8-15-12(4)7-14/h5-6,12,14H,7-8H2,1-4H3.
What are the key properties of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol?
2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol has a molecular weight of 224.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 115659543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).