3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride

C19H26ClNOS — CID 3080340

IUPAC3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride
SMILESCCCN(CCC)Cc1ccccc1Sc1cccc(O)c1.Cl
InChIInChI=1S/C19H25NOS.ClH/c1-3-12-20(13-4-2)15-16-8-5-6-11-19(16)22-18-10-7-9-17(21)14-18;/h5-11,14,21H,3-4,12-13,15H2,1-2H3;1H
InChIKeyIFGDEPNKTAIBGU-UHFFFAOYSA-N
MW351.94 g/mol
LogP5.59
Rot. Bonds8

About 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride

3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride (PubChem CID 3080340) has the molecular formula C19H26ClNOS and a molecular weight of 351.94 g/mol. Its IUPAC name is 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride.

Molecular Properties

Compound Name3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride
PubChem CID3080340
Molecular FormulaC19H26ClNOS
Molecular Weight351.94 g/mol
Exact Mass351.14
IUPAC Name3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride
SMILESCCCN(CCC)Cc1ccccc1Sc1cccc(O)c1.Cl
InChIInChI=1S/C19H25NOS.ClH/c1-3-12-20(13-4-2)15-16-8-5-6-11-19(16)22-18-10-7-9-17(21)14-18;/h5-11,14,21H,3-4,12-13,15H2,1-2H3;1H
InChIKeyIFGDEPNKTAIBGU-UHFFFAOYSA-N
XLogP5.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.94
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride?
The IUPAC name of 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride (CID 3080340) is 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride.
What is the SMILES notation for 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride?
The canonical SMILES for 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride is CCCN(CCC)Cc1ccccc1Sc1cccc(O)c1.Cl.
What is the InChIKey of 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride?
The InChIKey is IFGDEPNKTAIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NOS.ClH/c1-3-12-20(13-4-2)15-16-8-5-6-11-19(16)22-18-10-7-9-17(21)14-18;/h5-11,14,21H,3-4,12-13,15H2,1-2H3;1H.
What are the key properties of 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride?
3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride has a molecular weight of 351.94 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol;hydrochloride is sourced from PubChem (CID 3080340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).