2-amino-4-(2-methylbutylsulfanylmethyl)phenol

C12H19NOS — CID 107748818

IUPAC2-amino-4-(2-methylbutylsulfanylmethyl)phenol
SMILESCCC(C)CSCc1ccc(O)c(N)c1
InChIInChI=1S/C12H19NOS/c1-3-9(2)7-15-8-10-4-5-12(14)11(13)6-10/h4-6,9,14H,3,7-8,13H2,1-2H3
InChIKeyOPOWKSZUDCLPDP-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.25
Rot. Bonds5

About 2-amino-4-(2-methylbutylsulfanylmethyl)phenol

2-amino-4-(2-methylbutylsulfanylmethyl)phenol (PubChem CID 107748818) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-amino-4-(2-methylbutylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-amino-4-(2-methylbutylsulfanylmethyl)phenol
PubChem CID107748818
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-amino-4-(2-methylbutylsulfanylmethyl)phenol
SMILESCCC(C)CSCc1ccc(O)c(N)c1
InChIInChI=1S/C12H19NOS/c1-3-9(2)7-15-8-10-4-5-12(14)11(13)6-10/h4-6,9,14H,3,7-8,13H2,1-2H3
InChIKeyOPOWKSZUDCLPDP-UHFFFAOYSA-N
XLogP3.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-(2-methylbutylsulfanylmethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methylbutylsulfanylmethyl)phenyl]methanol
CID 103946497
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573
2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 114233566
2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
CID 114790369
3-bromo-5-(2-methylbutylsulfanylmethyl)aniline
CID 107748880
2-amino-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenol
CID 112657650
2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol
CID 66136739
1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
CID 107752707
4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107760823
2-amino-4-[(propan-2-ylamino)methyl]phenol
CID 84657542
[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine
CID 107756756
4-[2-(2-methylbutylsulfanyl)ethyl]aniline
CID 107748838

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylbutylsulfanylmethyl)phenol?
The IUPAC name of 2-amino-4-(2-methylbutylsulfanylmethyl)phenol (CID 107748818) is 2-amino-4-(2-methylbutylsulfanylmethyl)phenol.
What is the SMILES notation for 2-amino-4-(2-methylbutylsulfanylmethyl)phenol?
The canonical SMILES for 2-amino-4-(2-methylbutylsulfanylmethyl)phenol is CCC(C)CSCc1ccc(O)c(N)c1.
What is the InChIKey of 2-amino-4-(2-methylbutylsulfanylmethyl)phenol?
The InChIKey is OPOWKSZUDCLPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-9(2)7-15-8-10-4-5-12(14)11(13)6-10/h4-6,9,14H,3,7-8,13H2,1-2H3.
What are the key properties of 2-amino-4-(2-methylbutylsulfanylmethyl)phenol?
2-amino-4-(2-methylbutylsulfanylmethyl)phenol has a molecular weight of 225.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylbutylsulfanylmethyl)phenol is sourced from PubChem (CID 107748818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).