2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol

C11H17NO2S — CID 66136739

IUPAC2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol
SMILESCC(CCO)SCc1ccc(O)c(N)c1
InChIInChI=1S/C11H17NO2S/c1-8(4-5-13)15-7-9-2-3-11(14)10(12)6-9/h2-3,6,8,13-14H,4-5,7,12H2,1H3
InChIKeyUVDATSXNVQSLTA-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.98
Rot. Bonds5

About 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol

2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol (PubChem CID 66136739) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol
PubChem CID66136739
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol
SMILESCC(CCO)SCc1ccc(O)c(N)c1
InChIInChI=1S/C11H17NO2S/c1-8(4-5-13)15-7-9-2-3-11(14)10(12)6-9/h2-3,6,8,13-14H,4-5,7,12H2,1H3
InChIKeyUVDATSXNVQSLTA-UHFFFAOYSA-N
XLogP1.98
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol?
The IUPAC name of 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol (CID 66136739) is 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol.
What is the SMILES notation for 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol?
The canonical SMILES for 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol is CC(CCO)SCc1ccc(O)c(N)c1.
What is the InChIKey of 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol?
The InChIKey is UVDATSXNVQSLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-8(4-5-13)15-7-9-2-3-11(14)10(12)6-9/h2-3,6,8,13-14H,4-5,7,12H2,1H3.
What are the key properties of 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol?
2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol has a molecular weight of 227.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol is sourced from PubChem (CID 66136739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).