2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride

C26H28ClNOS — CID 6444970

IUPAC2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCOc1ccc2c(c1)/C(=C/c1ccccc1)c1ccccc1S2.Cl
InChIInChI=1S/C26H27NOS.ClH/c1-3-27(4-2)16-17-28-21-14-15-26-24(19-21)23(18-20-10-6-5-7-11-20)22-12-8-9-13-25(22)29-26;/h5-15,18-19H,3-4,16-17H2,1-2H3;1H/b23-18+;
InChIKeyKFQCWKFQDSKNKX-XHMOQMQQSA-N
MW438.04 g/mol
LogP6.88
Rot. Bonds7

About 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride

2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride (PubChem CID 6444970) has the molecular formula C26H28ClNOS and a molecular weight of 438.04 g/mol. Its IUPAC name is 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride
PubChem CID6444970
Molecular FormulaC26H28ClNOS
Molecular Weight438.04 g/mol
Exact Mass437.16
IUPAC Name2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCOc1ccc2c(c1)/C(=C/c1ccccc1)c1ccccc1S2.Cl
InChIInChI=1S/C26H27NOS.ClH/c1-3-27(4-2)16-17-28-21-14-15-26-24(19-21)23(18-20-10-6-5-7-11-20)22-12-8-9-13-25(22)29-26;/h5-15,18-19H,3-4,16-17H2,1-2H3;1H/b23-18+;
InChIKeyKFQCWKFQDSKNKX-XHMOQMQQSA-N
XLogP6.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.04
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride?
The IUPAC name of 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride (CID 6444970) is 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride.
What is the SMILES notation for 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride?
The canonical SMILES for 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride is CCN(CC)CCOc1ccc2c(c1)/C(=C/c1ccccc1)c1ccccc1S2.Cl.
What is the InChIKey of 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride?
The InChIKey is KFQCWKFQDSKNKX-XHMOQMQQSA-N. The full InChI is InChI=1S/C26H27NOS.ClH/c1-3-27(4-2)16-17-28-21-14-15-26-24(19-21)23(18-20-10-6-5-7-11-20)22-12-8-9-13-25(22)29-26;/h5-15,18-19H,3-4,16-17H2,1-2H3;1H/b23-18+;.
What are the key properties of 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride?
2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride has a molecular weight of 438.04 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride is sourced from PubChem (CID 6444970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).