2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol

C11H14N2OS — CID 170309467

IUPAC2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol
SMILESCC(C)(S)N1Oc2ccccc2C=C1N
InChIInChI=1S/C11H14N2OS/c1-11(2,15)13-10(12)7-8-5-3-4-6-9(8)14-13/h3-7,15H,12H2,1-2H3
InChIKeyFGQSLEJNMGZHJG-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.22
Rot. Bonds1

About 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol

2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol (PubChem CID 170309467) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol
PubChem CID170309467
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol
SMILESCC(C)(S)N1Oc2ccccc2C=C1N
InChIInChI=1S/C11H14N2OS/c1-11(2,15)13-10(12)7-8-5-3-4-6-9(8)14-13/h3-7,15H,12H2,1-2H3
InChIKeyFGQSLEJNMGZHJG-UHFFFAOYSA-N
XLogP2.22
TPSA38.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,2-benzoxazin-2-yl)-4,5-dihydroimidazol-2-amine
CID 18703632
2H-1,2-benzoxazin-3-yl(trimethyl)silane
CID 175984014
1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90219930
5-amino-4H-[1]benzoxepino[3,2-b]pyridin-3-one
CID 138701769
(2R)-2-methyl-2H-chromene-3-carbaldehyde
CID 907604
(2S)-2-methyl-2H-chromene-3-carbaldehyde
CID 907603
1-tert-butyl-2H-quinolin-3-amine
CID 169302716
3-ethyl-2H-1,2-benzoxazine
CID 118169184
2-tert-butyl-3H-1,2-benzoxazole
CID 86109552
2-fluoro-2H-chromen-3-ol
CID 174296888
2,3-ditert-butyl-1,4-benzoxazepine
CID 58303883
(Z)-1-[(2R)-2-methyl-2H-chromen-3-yl]-N-[(Z)-[(2R)-2-methyl-2H-chromen-3-yl]methylideneamino]methanimine
CID 34309346

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol?
The IUPAC name of 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol (CID 170309467) is 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol.
What is the SMILES notation for 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol?
The canonical SMILES for 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol is CC(C)(S)N1Oc2ccccc2C=C1N.
What is the InChIKey of 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol?
The InChIKey is FGQSLEJNMGZHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-11(2,15)13-10(12)7-8-5-3-4-6-9(8)14-13/h3-7,15H,12H2,1-2H3.
What are the key properties of 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol?
2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol has a molecular weight of 222.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2-benzoxazin-2-yl)propane-2-thiol is sourced from PubChem (CID 170309467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).