2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid

C12H15NO2S — CID 139572185

IUPAC2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H15NO2S/c14-12(15)9-16-11-5-3-10(4-6-11)13-7-1-2-8-13/h3-6H,1-2,7-9H2,(H,14,15)
InChIKeySFNKUWHROCYDOF-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.46
Rot. Bonds4

About 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid

2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid (PubChem CID 139572185) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid
PubChem CID139572185
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H15NO2S/c14-12(15)9-16-11-5-3-10(4-6-11)13-7-1-2-8-13/h3-6H,1-2,7-9H2,(H,14,15)
InChIKeySFNKUWHROCYDOF-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
CID 54542120
2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
CID 168515530
3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
CID 53417398
2-(4-methoxyphenyl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7579194
(3R)-3-amino-3-(4-piperidin-1-ylphenyl)propanoic acid;hydrochloride
CID 162344541
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
1-[4-(furan-2-ylmethylsulfanyl)phenyl]pyrrolidine
CID 168513833
carbamic acid;1-phenylpiperidine
CID 161473217

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid (CID 139572185) is 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid is O=C(O)CSc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid?
The InChIKey is SFNKUWHROCYDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-12(15)9-16-11-5-3-10(4-6-11)13-7-1-2-8-13/h3-6H,1-2,7-9H2,(H,14,15).
What are the key properties of 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid?
2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid has a molecular weight of 237.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid is sourced from PubChem (CID 139572185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).