4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol

C15H17NO2S — CID 547500

IUPAC4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol
SMILESCN(C)Cc1ccccc1Sc1ccc(O)cc1O
InChIInChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18/h3-9,17-18H,10H2,1-2H3
InChIKeyXGVORBBXGSPMOG-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.31
Rot. Bonds4

About 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol

4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol (PubChem CID 547500) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol
PubChem CID547500
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol
SMILESCN(C)Cc1ccccc1Sc1ccc(O)cc1O
InChIInChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18/h3-9,17-18H,10H2,1-2H3
InChIKeyXGVORBBXGSPMOG-UHFFFAOYSA-N
XLogP3.31
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol?
The IUPAC name of 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol (CID 547500) is 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol is CN(C)Cc1ccccc1Sc1ccc(O)cc1O.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol?
The InChIKey is XGVORBBXGSPMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18/h3-9,17-18H,10H2,1-2H3.
What are the key properties of 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol?
4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol has a molecular weight of 275.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol is sourced from PubChem (CID 547500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).