2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid

C14H16ClNO2S — CID 53324400

IUPAC2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid
SMILESO=C(O)CC1=C(S)CCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C14H16ClNO2S/c15-12-4-2-1-3-10(12)8-16-6-5-13(19)11(9-16)7-14(17)18/h1-4,19H,5-9H2,(H,17,18)
InChIKeyCAMWWKVLVRJMHF-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.20
Rot. Bonds4

About 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid

2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid (PubChem CID 53324400) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid
PubChem CID53324400
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid
SMILESO=C(O)CC1=C(S)CCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C14H16ClNO2S/c15-12-4-2-1-3-10(12)8-16-6-5-13(19)11(9-16)7-14(17)18/h1-4,19H,5-9H2,(H,17,18)
InChIKeyCAMWWKVLVRJMHF-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.20
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 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid (CID 53324400) is 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid is O=C(O)CC1=C(S)CCN(Cc2ccccc2Cl)C1.
What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid?
The InChIKey is CAMWWKVLVRJMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c15-12-4-2-1-3-10(12)8-16-6-5-13(19)11(9-16)7-14(17)18/h1-4,19H,5-9H2,(H,17,18).
What are the key properties of 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid?
2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid has a molecular weight of 297.81 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chlorophenyl)methyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid is sourced from PubChem (CID 53324400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).