3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol

C14H22OS — CID 66137036

IUPAC3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol
SMILESCc1cc(C)c(CSC(C)CCO)c(C)c1
InChIInChI=1S/C14H22OS/c1-10-7-11(2)14(12(3)8-10)9-16-13(4)5-6-15/h7-8,13,15H,5-6,9H2,1-4H3
InChIKeyNMOSTLSWTSFFOM-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.62
Rot. Bonds5

About 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol

3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol (PubChem CID 66137036) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol
PubChem CID66137036
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol
SMILESCc1cc(C)c(CSC(C)CCO)c(C)c1
InChIInChI=1S/C14H22OS/c1-10-7-11(2)14(12(3)8-10)9-16-13(4)5-6-15/h7-8,13,15H,5-6,9H2,1-4H3
InChIKeyNMOSTLSWTSFFOM-UHFFFAOYSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol (CID 66137036) is 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol is Cc1cc(C)c(CSC(C)CCO)c(C)c1.
What is the InChIKey of 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol?
The InChIKey is NMOSTLSWTSFFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-10-7-11(2)14(12(3)8-10)9-16-13(4)5-6-15/h7-8,13,15H,5-6,9H2,1-4H3.
What are the key properties of 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol?
3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol has a molecular weight of 238.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66137036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).