2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol

C17H27NOS — CID 81412765

IUPAC2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C17H27NOS/c1-3-17(2,13-19)12-18-14-8-10-16(11-9-14)20-15-6-4-5-7-15/h8-11,15,18-19H,3-7,12-13H2,1-2H3
InChIKeyRYLRPMATVHXJEL-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.54
Rot. Bonds7

About 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol

2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol (PubChem CID 81412765) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol
PubChem CID81412765
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C17H27NOS/c1-3-17(2,13-19)12-18-14-8-10-16(11-9-14)20-15-6-4-5-7-15/h8-11,15,18-19H,3-7,12-13H2,1-2H3
InChIKeyRYLRPMATVHXJEL-UHFFFAOYSA-N
XLogP4.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol?
The IUPAC name of 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol (CID 81412765) is 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol is CCC(C)(CO)CNc1ccc(SC2CCCC2)cc1.
What is the InChIKey of 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol?
The InChIKey is RYLRPMATVHXJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-3-17(2,13-19)12-18-14-8-10-16(11-9-14)20-15-6-4-5-7-15/h8-11,15,18-19H,3-7,12-13H2,1-2H3.
What are the key properties of 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol?
2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol has a molecular weight of 293.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentylsulfanylanilino)methyl]-2-methylbutan-1-ol is sourced from PubChem (CID 81412765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).