2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol

C8H16N2OS — CID 138502967

IUPAC2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol
SMILESC[C@H]1COC(NC(C)(C)CS)=N1
InChIInChI=1S/C8H16N2OS/c1-6-4-11-7(9-6)10-8(2,3)5-12/h6,12H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyDSGXJTIKYIAEKZ-LURJTMIESA-N
MW188.30 g/mol
LogP1.06
Rot. Bonds2

About 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol

2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol (PubChem CID 138502967) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol.

Molecular Properties

Compound Name2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol
PubChem CID138502967
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol
SMILESC[C@H]1COC(NC(C)(C)CS)=N1
InChIInChI=1S/C8H16N2OS/c1-6-4-11-7(9-6)10-8(2,3)5-12/h6,12H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyDSGXJTIKYIAEKZ-LURJTMIESA-N
XLogP1.06
TPSA33.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol?
The IUPAC name of 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol (CID 138502967) is 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol.
What is the SMILES notation for 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol?
The canonical SMILES for 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol is C[C@H]1COC(NC(C)(C)CS)=N1.
What is the InChIKey of 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol?
The InChIKey is DSGXJTIKYIAEKZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2OS/c1-6-4-11-7(9-6)10-8(2,3)5-12/h6,12H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1.
What are the key properties of 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol?
2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol has a molecular weight of 188.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]amino]propane-1-thiol is sourced from PubChem (CID 138502967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).