2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol

C14H21NO2S — CID 114122802

IUPAC2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol
SMILESCSC1CCC(NC(C)c2cc(O)ccc2O)C1
InChIInChI=1S/C14H21NO2S/c1-9(13-8-11(16)4-6-14(13)17)15-10-3-5-12(7-10)18-2/h4,6,8-10,12,15-17H,3,5,7H2,1-2H3
InChIKeyYSDSBYDUHBGSGC-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.03
Rot. Bonds4

About 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol

2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol (PubChem CID 114122802) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol
PubChem CID114122802
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol
SMILESCSC1CCC(NC(C)c2cc(O)ccc2O)C1
InChIInChI=1S/C14H21NO2S/c1-9(13-8-11(16)4-6-14(13)17)15-10-3-5-12(7-10)18-2/h4,6,8-10,12,15-17H,3,5,7H2,1-2H3
InChIKeyYSDSBYDUHBGSGC-UHFFFAOYSA-N
XLogP3.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol (CID 114122802) is 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol is CSC1CCC(NC(C)c2cc(O)ccc2O)C1.
What is the InChIKey of 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol?
The InChIKey is YSDSBYDUHBGSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-9(13-8-11(16)4-6-14(13)17)15-10-3-5-12(7-10)18-2/h4,6,8-10,12,15-17H,3,5,7H2,1-2H3.
What are the key properties of 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol?
2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol has a molecular weight of 267.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylsulfanylcyclopentyl)amino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 114122802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).