1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C8H13NO2S2 — CID 126997876

IUPAC1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(C1SCCS1)N1CC[C@H](O)C1
InChIInChI=1S/C8H13NO2S2/c10-6-1-2-9(5-6)7(11)8-12-3-4-13-8/h6,8,10H,1-5H2/t6-/m0/s1
InChIKeyVYFRLERETLKWBT-LURJTMIESA-N
MW219.33 g/mol
LogP0.39
Rot. Bonds1

About 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 126997876) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID126997876
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(C1SCCS1)N1CC[C@H](O)C1
InChIInChI=1S/C8H13NO2S2/c10-6-1-2-9(5-6)7(11)8-12-3-4-13-8/h6,8,10H,1-5H2/t6-/m0/s1
InChIKeyVYFRLERETLKWBT-LURJTMIESA-N
XLogP0.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 126997876) is 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(C1SCCS1)N1CC[C@H](O)C1.
What is the InChIKey of 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is VYFRLERETLKWBT-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO2S2/c10-6-1-2-9(5-6)7(11)8-12-3-4-13-8/h6,8,10H,1-5H2/t6-/m0/s1.
What are the key properties of 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 219.33 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolan-2-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 126997876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).