3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride

C15H18ClNOS — CID 3072280

IUPAC3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride
SMILESCN(C)Cc1ccc(Sc2cccc(O)c2)cc1.Cl
InChIInChI=1S/C15H17NOS.ClH/c1-16(2)11-12-6-8-14(9-7-12)18-15-5-3-4-13(17)10-15;/h3-10,17H,11H2,1-2H3;1H
InChIKeyYCWKWLARCUANMD-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.03
Rot. Bonds4

About 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride

3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride (PubChem CID 3072280) has the molecular formula C15H18ClNOS and a molecular weight of 295.84 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride
PubChem CID3072280
Molecular FormulaC15H18ClNOS
Molecular Weight295.84 g/mol
Exact Mass295.08
IUPAC Name3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride
SMILESCN(C)Cc1ccc(Sc2cccc(O)c2)cc1.Cl
InChIInChI=1S/C15H17NOS.ClH/c1-16(2)11-12-6-8-14(9-7-12)18-15-5-3-4-13(17)10-15;/h3-10,17H,11H2,1-2H3;1H
InChIKeyYCWKWLARCUANMD-UHFFFAOYSA-N
XLogP4.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride?
The IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride (CID 3072280) is 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride is CN(C)Cc1ccc(Sc2cccc(O)c2)cc1.Cl.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride?
The InChIKey is YCWKWLARCUANMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS.ClH/c1-16(2)11-12-6-8-14(9-7-12)18-15-5-3-4-13(17)10-15;/h3-10,17H,11H2,1-2H3;1H.
What are the key properties of 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride?
3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride has a molecular weight of 295.84 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]phenyl]sulfanylphenol;hydrochloride is sourced from PubChem (CID 3072280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).