1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol

C25H29NOS — CID 70692748

IUPAC1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol
SMILESCCc1ccccc1SCC(O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29NOS/c1-2-23-15-9-10-16-25(23)28-20-24(27)19-26(17-21-11-5-3-6-12-21)18-22-13-7-4-8-14-22/h3-16,24,27H,2,17-20H2,1H3
InChIKeyCHPQYKKZSIUBTF-UHFFFAOYSA-N
MW391.58 g/mol
LogP5.40
Rot. Bonds10

About 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol

1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol (PubChem CID 70692748) has the molecular formula C25H29NOS and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol
PubChem CID70692748
Molecular FormulaC25H29NOS
Molecular Weight391.58 g/mol
Exact Mass391.20
IUPAC Name1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol
SMILESCCc1ccccc1SCC(O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29NOS/c1-2-23-15-9-10-16-25(23)28-20-24(27)19-26(17-21-11-5-3-6-12-21)18-22-13-7-4-8-14-22/h3-16,24,27H,2,17-20H2,1H3
InChIKeyCHPQYKKZSIUBTF-UHFFFAOYSA-N
XLogP5.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Piperazineethanol, 4-(diphenylmethyl)-alpha-((phenylthio)methyl)-
CID 2809813
1-Piperazineethanol, 4-(2,2-diphenylethyl)-alpha-((phenylthio)methyl)-
CID 3072738
1-Piperazineethanol, 4-(bis(4-fluorophenyl)methyl)-alpha-((phenylthio)methyl)-
CID 3072744
1-[Benzyl(methyl)amino]-3-benzylsulfanylpropan-2-ol
CID 44427659
1-Piperazineethanol, 4-(bis(4-fluorophenyl)methyl)-alpha-((phenylthio)methyl)-, dihydrochloride
CID 3072745
Benzyl-[(benzyl-ethoxycarbonyl-amino)-hydroxy-phenylsulfanyl-propyl]-carbamic acid ethyl ester
CID 475486
1-(4-Chlorophenyl)sulfanyl-3-(dibenzylamino)propan-2-ol
CID 70686442
1-(Dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol
CID 70686447
1-(2-Chlorophenyl)sulfanyl-3-(dibenzylamino)propan-2-ol
CID 70688544
1-(Dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
CID 70688547
1-(Dibenzylamino)-3-phenylsulfanylpropan-2-ol
CID 70690596
1-(Dibenzylamino)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 70690597

Frequently Asked Questions

What is the IUPAC name of 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol (CID 70692748) is 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol is CCc1ccccc1SCC(O)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol?
The InChIKey is CHPQYKKZSIUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NOS/c1-2-23-15-9-10-16-25(23)28-20-24(27)19-26(17-21-11-5-3-6-12-21)18-22-13-7-4-8-14-22/h3-16,24,27H,2,17-20H2,1H3.
What are the key properties of 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol?
1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol has a molecular weight of 391.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70692748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).