1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one

C7H13NO2S — CID 107028868

IUPAC1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCC(O)C1
InChIInChI=1S/C7H13NO2S/c9-6-1-3-8(5-6)7(10)2-4-11/h6,9,11H,1-5H2
InChIKeySNXLVVMQWYIDJW-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.10
Rot. Bonds2

About 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one

1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one (PubChem CID 107028868) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
PubChem CID107028868
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCC(O)C1
InChIInChI=1S/C7H13NO2S/c9-6-1-3-8(5-6)7(10)2-4-11/h6,9,11H,1-5H2
InChIKeySNXLVVMQWYIDJW-UHFFFAOYSA-N
XLogP-0.10
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one (CID 107028868) is 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one is O=C(CCS)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The InChIKey is SNXLVVMQWYIDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-6-1-3-8(5-6)7(10)2-4-11/h6,9,11H,1-5H2.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one?
1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one has a molecular weight of 175.25 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 107028868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).