4-tert-butyl-1-hydroxythiopyran-2-amine

C9H15NOS — CID 163803881

IUPAC4-tert-butyl-1-hydroxythiopyran-2-amine
SMILESCC(C)(C)C1=CC(N)=S(O)C=C1
InChIInChI=1S/C9H15NOS/c1-9(2,3)7-4-5-12(11)8(10)6-7/h4-6,11H,10H2,1-3H3
InChIKeyNHIDBVLUZSXKLP-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.32
Rot. Bonds

About 4-tert-butyl-1-hydroxythiopyran-2-amine

4-tert-butyl-1-hydroxythiopyran-2-amine (PubChem CID 163803881) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 4-tert-butyl-1-hydroxythiopyran-2-amine.

Molecular Properties

Compound Name4-tert-butyl-1-hydroxythiopyran-2-amine
PubChem CID163803881
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name4-tert-butyl-1-hydroxythiopyran-2-amine
SMILESCC(C)(C)C1=CC(N)=S(O)C=C1
InChIInChI=1S/C9H15NOS/c1-9(2,3)7-4-5-12(11)8(10)6-7/h4-6,11H,10H2,1-3H3
InChIKeyNHIDBVLUZSXKLP-UHFFFAOYSA-N
XLogP2.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-hydroxythiopyran-2-amine?
The IUPAC name of 4-tert-butyl-1-hydroxythiopyran-2-amine (CID 163803881) is 4-tert-butyl-1-hydroxythiopyran-2-amine.
What is the SMILES notation for 4-tert-butyl-1-hydroxythiopyran-2-amine?
The canonical SMILES for 4-tert-butyl-1-hydroxythiopyran-2-amine is CC(C)(C)C1=CC(N)=S(O)C=C1.
What is the InChIKey of 4-tert-butyl-1-hydroxythiopyran-2-amine?
The InChIKey is NHIDBVLUZSXKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-9(2,3)7-4-5-12(11)8(10)6-7/h4-6,11H,10H2,1-3H3.
What are the key properties of 4-tert-butyl-1-hydroxythiopyran-2-amine?
4-tert-butyl-1-hydroxythiopyran-2-amine has a molecular weight of 185.29 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-hydroxythiopyran-2-amine is sourced from PubChem (CID 163803881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).