3-amino-4-(propan-2-ylsulfanylmethyl)phenol

C10H15NOS — CID 117221430

IUPAC3-amino-4-(propan-2-ylsulfanylmethyl)phenol
SMILESCC(C)SCc1ccc(O)cc1N
InChIInChI=1S/C10H15NOS/c1-7(2)13-6-8-3-4-9(12)5-10(8)11/h3-5,7,12H,6,11H2,1-2H3
InChIKeyOLXJPUHKPFMJEL-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.62
Rot. Bonds3

About 3-amino-4-(propan-2-ylsulfanylmethyl)phenol

3-amino-4-(propan-2-ylsulfanylmethyl)phenol (PubChem CID 117221430) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 3-amino-4-(propan-2-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Name3-amino-4-(propan-2-ylsulfanylmethyl)phenol
PubChem CID117221430
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name3-amino-4-(propan-2-ylsulfanylmethyl)phenol
SMILESCC(C)SCc1ccc(O)cc1N
InChIInChI=1S/C10H15NOS/c1-7(2)13-6-8-3-4-9(12)5-10(8)11/h3-5,7,12H,6,11H2,1-2H3
InChIKeyOLXJPUHKPFMJEL-UHFFFAOYSA-N
XLogP2.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(propan-2-ylsulfanylmethyl)phenol
CID 117219843
5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
CID 62100769
3-amino-4-ethylphenol;hydrochloride
CID 178200309
3-amino-4-(sulfanylmethyl)phenol
CID 117221455
1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indol-6-ol
CID 117179103
2-(propan-2-ylsulfanylmethyl)-1-benzofuran-5-ol
CID 117175993
2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid
CID 154087827
3-amino-4-(3-hydroxypropyl)phenol
CID 67360717
3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
CID 107770545
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354
1-methyl-2-(propan-2-ylsulfanylmethyl)indol-5-ol
CID 117176891

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(propan-2-ylsulfanylmethyl)phenol?
The IUPAC name of 3-amino-4-(propan-2-ylsulfanylmethyl)phenol (CID 117221430) is 3-amino-4-(propan-2-ylsulfanylmethyl)phenol.
What is the SMILES notation for 3-amino-4-(propan-2-ylsulfanylmethyl)phenol?
The canonical SMILES for 3-amino-4-(propan-2-ylsulfanylmethyl)phenol is CC(C)SCc1ccc(O)cc1N.
What is the InChIKey of 3-amino-4-(propan-2-ylsulfanylmethyl)phenol?
The InChIKey is OLXJPUHKPFMJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-7(2)13-6-8-3-4-9(12)5-10(8)11/h3-5,7,12H,6,11H2,1-2H3.
What are the key properties of 3-amino-4-(propan-2-ylsulfanylmethyl)phenol?
3-amino-4-(propan-2-ylsulfanylmethyl)phenol has a molecular weight of 197.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(propan-2-ylsulfanylmethyl)phenol is sourced from PubChem (CID 117221430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).