2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol

C21H25NOS — CID 166777264

IUPAC2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol
SMILESCCC(C)(S)Oc1ccc2cc(-c3ccccc3)n(C(C)C)c2c1
InChIInChI=1S/C21H25NOS/c1-5-21(4,24)23-18-12-11-17-13-19(16-9-7-6-8-10-16)22(15(2)3)20(17)14-18/h6-15,24H,5H2,1-4H3
InChIKeyIUHKLVHBNTUNCN-UHFFFAOYSA-N
MW339.50 g/mol
LogP6.32
Rot. Bonds5

About 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol

2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol (PubChem CID 166777264) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol.

Molecular Properties

Compound Name2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol
PubChem CID166777264
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol
SMILESCCC(C)(S)Oc1ccc2cc(-c3ccccc3)n(C(C)C)c2c1
InChIInChI=1S/C21H25NOS/c1-5-21(4,24)23-18-12-11-17-13-19(16-9-7-6-8-10-16)22(15(2)3)20(17)14-18/h6-15,24H,5H2,1-4H3
InChIKeyIUHKLVHBNTUNCN-UHFFFAOYSA-N
XLogP6.32
TPSA14.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol?
The IUPAC name of 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol (CID 166777264) is 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol.
What is the SMILES notation for 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol?
The canonical SMILES for 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol is CCC(C)(S)Oc1ccc2cc(-c3ccccc3)n(C(C)C)c2c1.
What is the InChIKey of 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol?
The InChIKey is IUHKLVHBNTUNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-5-21(4,24)23-18-12-11-17-13-19(16-9-7-6-8-10-16)22(15(2)3)20(17)14-18/h6-15,24H,5H2,1-4H3.
What are the key properties of 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol?
2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol has a molecular weight of 339.50 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-1-propan-2-ylindol-6-yl)oxybutane-2-thiol is sourced from PubChem (CID 166777264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).