4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride

C19H26ClNOS — CID 3080332

IUPAC4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride
SMILESCC(C)N(Cc1ccccc1Sc1ccc(O)cc1)C(C)C.Cl
InChIInChI=1S/C19H25NOS.ClH/c1-14(2)20(15(3)4)13-16-7-5-6-8-19(16)22-18-11-9-17(21)10-12-18;/h5-12,14-15,21H,13H2,1-4H3;1H
InChIKeyULEMZZQERIQRTP-UHFFFAOYSA-N
MW351.94 g/mol
LogP5.58
Rot. Bonds6

About 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride

4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride (PubChem CID 3080332) has the molecular formula C19H26ClNOS and a molecular weight of 351.94 g/mol. Its IUPAC name is 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride
PubChem CID3080332
Molecular FormulaC19H26ClNOS
Molecular Weight351.94 g/mol
Exact Mass351.14
IUPAC Name4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride
SMILESCC(C)N(Cc1ccccc1Sc1ccc(O)cc1)C(C)C.Cl
InChIInChI=1S/C19H25NOS.ClH/c1-14(2)20(15(3)4)13-16-7-5-6-8-19(16)22-18-11-9-17(21)10-12-18;/h5-12,14-15,21H,13H2,1-4H3;1H
InChIKeyULEMZZQERIQRTP-UHFFFAOYSA-N
XLogP5.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.94
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride?
The IUPAC name of 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride (CID 3080332) is 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride.
What is the SMILES notation for 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride?
The canonical SMILES for 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride is CC(C)N(Cc1ccccc1Sc1ccc(O)cc1)C(C)C.Cl.
What is the InChIKey of 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride?
The InChIKey is ULEMZZQERIQRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NOS.ClH/c1-14(2)20(15(3)4)13-16-7-5-6-8-19(16)22-18-11-9-17(21)10-12-18;/h5-12,14-15,21H,13H2,1-4H3;1H.
What are the key properties of 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride?
4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride has a molecular weight of 351.94 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[di(propan-2-yl)amino]methyl]phenyl]sulfanylphenol;hydrochloride is sourced from PubChem (CID 3080332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).