methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate

C9H10ClNO2S — CID 146317804

IUPACmethyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNO2S/c1-13-9(12)4-5-14-7-2-3-8(10)11-6-7/h2-3,6H,4-5H2,1H3
InChIKeyPZMLZORUYBRTAE-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.39
Rot. Bonds4

About methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate

methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate (PubChem CID 146317804) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate
PubChem CID146317804
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Namemethyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNO2S/c1-13-9(12)4-5-14-7-2-3-8(10)11-6-7/h2-3,6H,4-5H2,1H3
InChIKeyPZMLZORUYBRTAE-UHFFFAOYSA-N
XLogP2.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate
CID 83123259
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
methyl 2-[(6-chloro-3-pyridinyl)oxy]acetate
CID 86099194
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
methyl 3-[(6-chloropyridine-3-carbonyl)-methylamino]propanoate
CID 55031186
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 114920107
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate (CID 146317804) is methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate is COC(=O)CCSc1ccc(Cl)nc1.
What is the InChIKey of methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate?
The InChIKey is PZMLZORUYBRTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-13-9(12)4-5-14-7-2-3-8(10)11-6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate?
methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate has a molecular weight of 231.70 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 146317804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).