2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol

C28H26OS — CID 154130400

IUPAC2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol
SMILESOC(c1ccccc1)(c1ccccc1)C(S)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H26OS/c29-28(25-17-9-3-10-18-25,26-19-11-4-12-20-26)27(30,21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20,29-30H,21-22H2
InChIKeyTZVUCKURAKOOER-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.08
Rot. Bonds7

About 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol

2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol (PubChem CID 154130400) has the molecular formula C28H26OS and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol
PubChem CID154130400
Molecular FormulaC28H26OS
Molecular Weight410.58 g/mol
Exact Mass410.17
IUPAC Name2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol
SMILESOC(c1ccccc1)(c1ccccc1)C(S)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H26OS/c29-28(25-17-9-3-10-18-25,26-19-11-4-12-20-26)27(30,21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20,29-30H,21-22H2
InChIKeyTZVUCKURAKOOER-UHFFFAOYSA-N
XLogP6.08
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol?
The IUPAC name of 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol (CID 154130400) is 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol.
What is the SMILES notation for 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol?
The canonical SMILES for 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol is OC(c1ccccc1)(c1ccccc1)C(S)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol?
The InChIKey is TZVUCKURAKOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26OS/c29-28(25-17-9-3-10-18-25,26-19-11-4-12-20-26)27(30,21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20,29-30H,21-22H2.
What are the key properties of 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol?
2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol has a molecular weight of 410.58 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol is sourced from PubChem (CID 154130400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).