2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol

C21H26O2S — CID 77441729

IUPAC2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol
SMILESCCc1ccc(Cc2cccc(C3CC(O)CC(CO)S3)c2)cc1
InChIInChI=1S/C21H26O2S/c1-2-15-6-8-16(9-7-15)10-17-4-3-5-18(11-17)21-13-19(23)12-20(14-22)24-21/h3-9,11,19-23H,2,10,12-14H2,1H3
InChIKeyFDEZKGCAZDRFKL-UHFFFAOYSA-N
MW342.50 g/mol
LogP4.13
Rot. Bonds5

About 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol

2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol (PubChem CID 77441729) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol.

Molecular Properties

Compound Name2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol
PubChem CID77441729
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol
SMILESCCc1ccc(Cc2cccc(C3CC(O)CC(CO)S3)c2)cc1
InChIInChI=1S/C21H26O2S/c1-2-15-6-8-16(9-7-15)10-17-4-3-5-18(11-17)21-13-19(23)12-20(14-22)24-21/h3-9,11,19-23H,2,10,12-14H2,1H3
InChIKeyFDEZKGCAZDRFKL-UHFFFAOYSA-N
XLogP4.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol?
The IUPAC name of 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol (CID 77441729) is 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol.
What is the SMILES notation for 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol?
The canonical SMILES for 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol is CCc1ccc(Cc2cccc(C3CC(O)CC(CO)S3)c2)cc1.
What is the InChIKey of 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol?
The InChIKey is FDEZKGCAZDRFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-2-15-6-8-16(9-7-15)10-17-4-3-5-18(11-17)21-13-19(23)12-20(14-22)24-21/h3-9,11,19-23H,2,10,12-14H2,1H3.
What are the key properties of 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol?
2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol has a molecular weight of 342.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol is sourced from PubChem (CID 77441729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).