2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid

C8H13NO2S — CID 146647536

IUPAC2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid
SMILESCSN1CC=C(CC(=O)O)CC1
InChIInChI=1S/C8H13NO2S/c1-12-9-4-2-7(3-5-9)6-8(10)11/h2H,3-6H2,1H3,(H,10,11)
InChIKeyOZMHOUZONMGRHX-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.37
Rot. Bonds3

About 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid

2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid (PubChem CID 146647536) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid
PubChem CID146647536
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid
SMILESCSN1CC=C(CC(=O)O)CC1
InChIInChI=1S/C8H13NO2S/c1-12-9-4-2-7(3-5-9)6-8(10)11/h2H,3-6H2,1H3,(H,10,11)
InChIKeyOZMHOUZONMGRHX-UHFFFAOYSA-N
XLogP1.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?
The IUPAC name of 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid (CID 146647536) is 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid.
What is the SMILES notation for 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?
The canonical SMILES for 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid is CSN1CC=C(CC(=O)O)CC1.
What is the InChIKey of 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?
The InChIKey is OZMHOUZONMGRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-12-9-4-2-7(3-5-9)6-8(10)11/h2H,3-6H2,1H3,(H,10,11).
What are the key properties of 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?
2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid has a molecular weight of 187.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid is sourced from PubChem (CID 146647536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).