4-cyclopentylsulfanyl-2-propan-2-yloxyaniline

C14H21NOS — CID 83001850

IUPAC4-cyclopentylsulfanyl-2-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(SC2CCCC2)ccc1N
InChIInChI=1S/C14H21NOS/c1-10(2)16-14-9-12(7-8-13(14)15)17-11-5-3-4-6-11/h7-11H,3-6,15H2,1-2H3
InChIKeyDKUJALQBJGBNGF-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.09
Rot. Bonds4

About 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline

4-cyclopentylsulfanyl-2-propan-2-yloxyaniline (PubChem CID 83001850) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-2-propan-2-yloxyaniline
PubChem CID83001850
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-cyclopentylsulfanyl-2-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(SC2CCCC2)ccc1N
InChIInChI=1S/C14H21NOS/c1-10(2)16-14-9-12(7-8-13(14)15)17-11-5-3-4-6-11/h7-11H,3-6,15H2,1-2H3
InChIKeyDKUJALQBJGBNGF-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline?
The IUPAC name of 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline (CID 83001850) is 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline.
What is the SMILES notation for 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline?
The canonical SMILES for 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline is CC(C)Oc1cc(SC2CCCC2)ccc1N.
What is the InChIKey of 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline?
The InChIKey is DKUJALQBJGBNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10(2)16-14-9-12(7-8-13(14)15)17-11-5-3-4-6-11/h7-11H,3-6,15H2,1-2H3.
What are the key properties of 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline?
4-cyclopentylsulfanyl-2-propan-2-yloxyaniline has a molecular weight of 251.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-2-propan-2-yloxyaniline is sourced from PubChem (CID 83001850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).