1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol

C24H27NOS — CID 70692747

IUPAC1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(SCC(O)CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H27NOS/c1-20-12-14-24(15-13-20)27-19-23(26)18-25(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,23,26H,16-19H2,1H3
InChIKeyTWTBGVKHHGLXQT-UHFFFAOYSA-N
MW377.55 g/mol
LogP5.15
Rot. Bonds9

About 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol

1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol (PubChem CID 70692747) has the molecular formula C24H27NOS and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol
PubChem CID70692747
Molecular FormulaC24H27NOS
Molecular Weight377.55 g/mol
Exact Mass377.18
IUPAC Name1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(SCC(O)CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H27NOS/c1-20-12-14-24(15-13-20)27-19-23(26)18-25(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,23,26H,16-19H2,1H3
InChIKeyTWTBGVKHHGLXQT-UHFFFAOYSA-N
XLogP5.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol (CID 70692747) is 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol is Cc1ccc(SCC(O)CN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol?
The InChIKey is TWTBGVKHHGLXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOS/c1-20-12-14-24(15-13-20)27-19-23(26)18-25(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,23,26H,16-19H2,1H3.
What are the key properties of 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol?
1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol has a molecular weight of 377.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70692747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).