prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate

C9H9ClN2O2S — CID 87323681

IUPACprop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C9H9ClN2O2S/c1-3-4-14-8(13)6-5-11-9(15-2)12-7(6)10/h3,5H,1,4H2,2H3
InChIKeyVJEZFXPYBIKADU-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.19
Rot. Bonds4

About prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate

prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 87323681) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID87323681
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Nameprop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C9H9ClN2O2S/c1-3-4-14-8(13)6-5-11-9(15-2)12-7(6)10/h3,5H,1,4H2,2H3
InChIKeyVJEZFXPYBIKADU-UHFFFAOYSA-N
XLogP2.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
CID 142786186
1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone
CID 164933954
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
CID 157385640
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate
CID 130279840
4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane
CID 159718409
methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
CID 18858809
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
CID 176918998
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858760

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate (CID 87323681) is prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate is C=CCOC(=O)c1cnc(SC)nc1Cl.
What is the InChIKey of prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is VJEZFXPYBIKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c1-3-4-14-8(13)6-5-11-9(15-2)12-7(6)10/h3,5H,1,4H2,2H3.
What are the key properties of prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate?
prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 244.70 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 87323681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).