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

C21H25NO3S — CID 14370024

IUPAC2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1c2ccccc2c(SCCO)c2ccccc12
InChIInChI=1S/C21H25NO3S/c1-21(13-24,14-25)22-12-19-15-6-2-4-8-17(15)20(26-11-10-23)18-9-5-3-7-16(18)19/h2-9,22-25H,10-14H2,1H3
InChIKeySJFSASLYGFJMEJ-UHFFFAOYSA-N
MW371.50 g/mol
LogP2.91
Rot. Bonds8

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

2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol (PubChem CID 14370024) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol
PubChem CID14370024
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1c2ccccc2c(SCCO)c2ccccc12
InChIInChI=1S/C21H25NO3S/c1-21(13-24,14-25)22-12-19-15-6-2-4-8-17(15)20(26-11-10-23)18-9-5-3-7-16(18)19/h2-9,22-25H,10-14H2,1H3
InChIKeySJFSASLYGFJMEJ-UHFFFAOYSA-N
XLogP2.91
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol (CID 14370024) is 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1c2ccccc2c(SCCO)c2ccccc12.
What is the InChIKey of 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol?
The InChIKey is SJFSASLYGFJMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21(13-24,14-25)22-12-19-15-6-2-4-8-17(15)20(26-11-10-23)18-9-5-3-7-16(18)19/h2-9,22-25H,10-14H2,1H3.
What are the key properties of 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol?
2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol has a molecular weight of 371.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 14370024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).