4-[(3,5-dimethylphenoxy)methyl]thian-4-ol

C14H20O2S — CID 126560441

IUPAC4-[(3,5-dimethylphenoxy)methyl]thian-4-ol
SMILESCc1cc(C)cc(OCC2(O)CCSCC2)c1
InChIInChI=1S/C14H20O2S/c1-11-7-12(2)9-13(8-11)16-10-14(15)3-5-17-6-4-14/h7-9,15H,3-6,10H2,1-2H3
InChIKeyGYYRCENUALEFIU-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.94
Rot. Bonds3

About 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol

4-[(3,5-dimethylphenoxy)methyl]thian-4-ol (PubChem CID 126560441) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol.

Molecular Properties

Compound Name4-[(3,5-dimethylphenoxy)methyl]thian-4-ol
PubChem CID126560441
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name4-[(3,5-dimethylphenoxy)methyl]thian-4-ol
SMILESCc1cc(C)cc(OCC2(O)CCSCC2)c1
InChIInChI=1S/C14H20O2S/c1-11-7-12(2)9-13(8-11)16-10-14(15)3-5-17-6-4-14/h7-9,15H,3-6,10H2,1-2H3
InChIKeyGYYRCENUALEFIU-UHFFFAOYSA-N
XLogP2.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol?
The IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol (CID 126560441) is 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol.
What is the SMILES notation for 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol?
The canonical SMILES for 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol is Cc1cc(C)cc(OCC2(O)CCSCC2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol?
The InChIKey is GYYRCENUALEFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11-7-12(2)9-13(8-11)16-10-14(15)3-5-17-6-4-14/h7-9,15H,3-6,10H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol?
4-[(3,5-dimethylphenoxy)methyl]thian-4-ol has a molecular weight of 252.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenoxy)methyl]thian-4-ol is sourced from PubChem (CID 126560441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).