(1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione

C11H17NO3S — CID 135174531

IUPAC(1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC1C(=O)S[C@@]2([C@@H](O)C(C)C)C(=O)N(C)[C@@H]12
InChIInChI=1S/C11H17NO3S/c1-5(2)8(13)11-7(12(4)10(11)15)6(3)9(14)16-11/h5-8,13H,1-4H3/t6?,7-,8-,11-/m0/s1
InChIKeyASQSRSSTBWZTSK-LDMODPFVSA-N
MW243.33 g/mol
LogP0.49
Rot. Bonds2

About (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione

(1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 135174531) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID135174531
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC1C(=O)S[C@@]2([C@@H](O)C(C)C)C(=O)N(C)[C@@H]12
InChIInChI=1S/C11H17NO3S/c1-5(2)8(13)11-7(12(4)10(11)15)6(3)9(14)16-11/h5-8,13H,1-4H3/t6?,7-,8-,11-/m0/s1
InChIKeyASQSRSSTBWZTSK-LDMODPFVSA-N
XLogP0.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione (CID 135174531) is (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione is CC1C(=O)S[C@@]2([C@@H](O)C(C)C)C(=O)N(C)[C@@H]12.
What is the InChIKey of (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is ASQSRSSTBWZTSK-LDMODPFVSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-5(2)8(13)11-7(12(4)10(11)15)6(3)9(14)16-11/h5-8,13H,1-4H3/t6?,7-,8-,11-/m0/s1.
What are the key properties of (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione?
(1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 243.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,6-dimethyl-2-thia-6-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 135174531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).