2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol

C9H10ClNOS — CID 103073821

IUPAC2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1cncc(Cl)c1
InChIInChI=1S/C9H10ClNOS/c1-7(6-13)5-12-9-2-8(10)3-11-4-9/h2-4,13H,1,5-6H2
InChIKeyURDDFAZFICLCBQ-UHFFFAOYSA-N
MW215.70 g/mol
LogP2.60
Rot. Bonds4

About 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol

2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol (PubChem CID 103073821) has the molecular formula C9H10ClNOS and a molecular weight of 215.70 g/mol. Its IUPAC name is 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
PubChem CID103073821
Molecular FormulaC9H10ClNOS
Molecular Weight215.70 g/mol
Exact Mass215.02
IUPAC Name2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1cncc(Cl)c1
InChIInChI=1S/C9H10ClNOS/c1-7(6-13)5-12-9-2-8(10)3-11-4-9/h2-4,13H,1,5-6H2
InChIKeyURDDFAZFICLCBQ-UHFFFAOYSA-N
XLogP2.60
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-3-pyridinyl)oxymethyl]-N-methylprop-2-en-1-amine
CID 103067305
3-chloro-5-(2-chloroethoxy)pyridine
CID 10559633
3-chloro-5-(4-chlorobutoxy)pyridine
CID 64601364
2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol
CID 103073637
2-[(5-chloro-3-pyridinyl)oxy]-1-(5-chlorothiophen-2-yl)ethanone
CID 64600227
3,5-bis[(5-chloro-3-pyridinyl)oxy]pyridine
CID 102468102
3-[(5-chloro-3-pyridinyl)oxymethyl]pyridin-2-amine
CID 64600258
5-[(5-chloro-3-pyridinyl)oxymethyl]pyrazin-2-amine
CID 103059159
4-[(5-chloro-3-pyridinyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
CID 64600945
2-[(5-chloro-3-pyridinyl)oxy]-1-(5-methylthiophen-2-yl)ethanone
CID 64601849
3-(azetidin-1-ylmethoxy)-5-chloropyridine;dihydrochloride
CID 22451612
CID 66825367
CID 66825367

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol (CID 103073821) is 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol is C=C(CS)COc1cncc(Cl)c1.
What is the InChIKey of 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol?
The InChIKey is URDDFAZFICLCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-7(6-13)5-12-9-2-8(10)3-11-4-9/h2-4,13H,1,5-6H2.
What are the key properties of 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol?
2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol has a molecular weight of 215.70 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).