amino-(5-tert-butyl-2-methoxyphenyl)methanethiol

C12H19NOS — CID 116939444

IUPACamino-(5-tert-butyl-2-methoxyphenyl)methanethiol
SMILESCOc1ccc(C(C)(C)C)cc1C(N)S
InChIInChI=1S/C12H19NOS/c1-12(2,3)8-5-6-10(14-4)9(7-8)11(13)15/h5-7,11,15H,13H2,1-4H3
InChIKeyOGBXYLJBLNIWMS-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.88
Rot. Bonds2

About amino-(5-tert-butyl-2-methoxyphenyl)methanethiol

amino-(5-tert-butyl-2-methoxyphenyl)methanethiol (PubChem CID 116939444) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is amino-(5-tert-butyl-2-methoxyphenyl)methanethiol.

Molecular Properties

Compound Nameamino-(5-tert-butyl-2-methoxyphenyl)methanethiol
PubChem CID116939444
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Nameamino-(5-tert-butyl-2-methoxyphenyl)methanethiol
SMILESCOc1ccc(C(C)(C)C)cc1C(N)S
InChIInChI=1S/C12H19NOS/c1-12(2,3)8-5-6-10(14-4)9(7-8)11(13)15/h5-7,11,15H,13H2,1-4H3
InChIKeyOGBXYLJBLNIWMS-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
CID 116866684
2-amino-2-(5-tert-butyl-2-methoxyphenyl)acetic acid
CID 3582246
(2R)-2-amino-2-(5-tert-butyl-2-methoxyphenyl)ethanol
CID 66514274
amino-(5-fluoro-2-methoxyphenyl)methanethiol
CID 116939436
1-(5-tert-butyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914596
1-(5-tert-butyl-2-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 116933842
2-amino-2-(5-tert-butyl-2-methoxyphenyl)-N-methylacetamide
CID 116850378
azetidin-3-yl-(5-tert-butyl-2-methoxyphenyl)methanamine
CID 116935294
2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
CID 82079061
5-amino-5-(5-tert-butyl-2-methoxyphenyl)pentan-2-one
CID 116940675
(5-tert-butyl-2-methoxyphenyl)-phenylmethanol
CID 171366960
4-(5-tert-butyl-2-methoxyphenyl)-4-chlorobutan-1-ol
CID 82366989

Frequently Asked Questions

What is the IUPAC name of amino-(5-tert-butyl-2-methoxyphenyl)methanethiol?
The IUPAC name of amino-(5-tert-butyl-2-methoxyphenyl)methanethiol (CID 116939444) is amino-(5-tert-butyl-2-methoxyphenyl)methanethiol.
What is the SMILES notation for amino-(5-tert-butyl-2-methoxyphenyl)methanethiol?
The canonical SMILES for amino-(5-tert-butyl-2-methoxyphenyl)methanethiol is COc1ccc(C(C)(C)C)cc1C(N)S.
What is the InChIKey of amino-(5-tert-butyl-2-methoxyphenyl)methanethiol?
The InChIKey is OGBXYLJBLNIWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2,3)8-5-6-10(14-4)9(7-8)11(13)15/h5-7,11,15H,13H2,1-4H3.
What are the key properties of amino-(5-tert-butyl-2-methoxyphenyl)methanethiol?
amino-(5-tert-butyl-2-methoxyphenyl)methanethiol has a molecular weight of 225.36 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(5-tert-butyl-2-methoxyphenyl)methanethiol is sourced from PubChem (CID 116939444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).