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

C21H25NO2S — CID 14370022

IUPAC2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol
SMILESCCSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12
InChIInChI=1S/C21H25NO2S/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
InChIKeyUMULQAMTVAVTNV-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.94
Rot. Bonds7

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

2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol (PubChem CID 14370022) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol
PubChem CID14370022
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol
SMILESCCSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12
InChIInChI=1S/C21H25NO2S/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
InChIKeyUMULQAMTVAVTNV-UHFFFAOYSA-N
XLogP3.94
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.94
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?
The IUPAC name of 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol (CID 14370022) is 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol is CCSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.
What is the InChIKey of 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol?
The InChIKey is UMULQAMTVAVTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/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.
What are the key properties of 2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol?
2-[(10-ethylsulfanylanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol has a molecular weight of 355.50 g/mol, XLogP of 3.94, 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 is sourced from PubChem (CID 14370022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).