2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid

C11H14N2O4S2 — CID 8933212

IUPAC2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C11H14N2O4S2/c14-11(15)8-18-10-4-3-9(7-12-10)19(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,14,15)
InChIKeyVOKUNIHUYJCIJL-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.04
Rot. Bonds5

About 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid

2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 8933212) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID8933212
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C11H14N2O4S2/c14-11(15)8-18-10-4-3-9(7-12-10)19(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,14,15)
InChIKeyVOKUNIHUYJCIJL-UHFFFAOYSA-N
XLogP1.04
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid (CID 8933212) is 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid is O=C(O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1.
What is the InChIKey of 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is VOKUNIHUYJCIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c14-11(15)8-18-10-4-3-9(7-12-10)19(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,14,15).
What are the key properties of 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid?
2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 302.38 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 8933212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).