(9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride

C18H20ClNOS — CID 6444979

IUPAC(9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(O)cc21.Cl
InChIInChI=1S/C18H19NOS.ClH/c1-19(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(20)12-16(14)18;/h3-4,6-10,12,20H,5,11H2,1-2H3;1H/b14-7+;
InChIKeyOEXZWJYNUCGXPV-FJUODKGNSA-N
MW333.88 g/mol
LogP4.66
Rot. Bonds3

About (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride

(9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride (PubChem CID 6444979) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride.

Molecular Properties

Compound Name(9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride
PubChem CID6444979
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name(9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(O)cc21.Cl
InChIInChI=1S/C18H19NOS.ClH/c1-19(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(20)12-16(14)18;/h3-4,6-10,12,20H,5,11H2,1-2H3;1H/b14-7+;
InChIKeyOEXZWJYNUCGXPV-FJUODKGNSA-N
XLogP4.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride?
The IUPAC name of (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride (CID 6444979) is (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride.
What is the SMILES notation for (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride?
The canonical SMILES for (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride is CN(C)CC/C=C1\c2ccccc2Sc2ccc(O)cc21.Cl.
What is the InChIKey of (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride?
The InChIKey is OEXZWJYNUCGXPV-FJUODKGNSA-N. The full InChI is InChI=1S/C18H19NOS.ClH/c1-19(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(20)12-16(14)18;/h3-4,6-10,12,20H,5,11H2,1-2H3;1H/b14-7+;.
What are the key properties of (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride?
(9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride has a molecular weight of 333.88 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol;hydrochloride is sourced from PubChem (CID 6444979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).