2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride

C21H26ClNO2S — CID 14370023

IUPAC2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
SMILESCCSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.Cl
InChIInChI=1S/C21H25NO2S.ClH/c1-3-25-20-17-10-6-4-8-15(17)19(12-22-21(2,13-23)14-24)16-9-5-7-11-18(16)20;/h4-11,22-24H,3,12-14H2,1-2H3;1H
InChIKeyBEEHJFBTDSAFBF-UHFFFAOYSA-N
MW391.96 g/mol
LogP4.36
Rot. Bonds7

About 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride

2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride (PubChem CID 14370023) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
PubChem CID14370023
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
SMILESCCSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.Cl
InChIInChI=1S/C21H25NO2S.ClH/c1-3-25-20-17-10-6-4-8-15(17)19(12-22-21(2,13-23)14-24)16-9-5-7-11-18(16)20;/h4-11,22-24H,3,12-14H2,1-2H3;1H
InChIKeyBEEHJFBTDSAFBF-UHFFFAOYSA-N
XLogP4.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.96
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The IUPAC name of 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride (CID 14370023) is 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The canonical SMILES for 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride is CCSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.Cl.
What is the InChIKey of 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The InChIKey is BEEHJFBTDSAFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S.ClH/c1-3-25-20-17-10-6-4-8-15(17)19(12-22-21(2,13-23)14-24)16-9-5-7-11-18(16)20;/h4-11,22-24H,3,12-14H2,1-2H3;1H.
What are the key properties of 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride has a molecular weight of 391.96 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride is sourced from PubChem (CID 14370023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).