methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate

C10H10ClNO2S — CID 169455794

IUPACmethyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(C=CCS)c1
InChIInChI=1S/C10H10ClNO2S/c1-14-10(13)8-5-7(3-2-4-15)9(11)12-6-8/h2-3,5-6,15H,4H2,1H3
InChIKeyPCJCBDKMVWCVDQ-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.46
Rot. Bonds3

About methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate

methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate (PubChem CID 169455794) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
PubChem CID169455794
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC Namemethyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(C=CCS)c1
InChIInChI=1S/C10H10ClNO2S/c1-14-10(13)8-5-7(3-2-4-15)9(11)12-6-8/h2-3,5-6,15H,4H2,1H3
InChIKeyPCJCBDKMVWCVDQ-UHFFFAOYSA-N
XLogP2.46
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800321
methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170501488
ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
methyl 6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800288
6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170482256
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796539
methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate
CID 150603991
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol
CID 169454768
3-(2-chloro-5-methoxycarbonyl-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170824623

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate (CID 169455794) is methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(C=CCS)c1.
What is the InChIKey of methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate?
The InChIKey is PCJCBDKMVWCVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c1-14-10(13)8-5-7(3-2-4-15)9(11)12-6-8/h2-3,5-6,15H,4H2,1H3.
What are the key properties of methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate?
methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate has a molecular weight of 243.72 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate is sourced from PubChem (CID 169455794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).