methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate

C8H9ClN2O2S — CID 60726932

IUPACmethyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccnc(Cl)n1
InChIInChI=1S/C8H9ClN2O2S/c1-13-7(12)3-5-14-6-2-4-10-8(9)11-6/h2,4H,3,5H2,1H3
InChIKeyKUYMMOWFRJUVKJ-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.79
Rot. Bonds4

About methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate

methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate (PubChem CID 60726932) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate
PubChem CID60726932
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Namemethyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccnc(Cl)n1
InChIInChI=1S/C8H9ClN2O2S/c1-13-7(12)3-5-14-6-2-4-10-8(9)11-6/h2,4H,3,5H2,1H3
InChIKeyKUYMMOWFRJUVKJ-UHFFFAOYSA-N
XLogP1.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Chloro-4-(methylthio)pyrimidine
CID 16427148
Ethyl (2-pyrimidinylthio)acetate
CID 6465581
4-(Ethylsulfanyl)pyrimidine
CID 45080484
Acetic acid, ((6-(dimethylamino)-4-pyrimidinyl)thio)-, methyl ester
CID 3024452
2-[2-(Carbamoylmethylthio)pyrimidin-4-ylthio]acetamide
CID 24321009
Ethyl [(4-aminopyrimidin-2-yl)sulfanyl]acetate
CID 69453465
2-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 23535283
2-Methoxy-4-methylsulfanyl-pyrimidine
CID 295924
3-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 9484413
1-({2-[(2-Oxopropyl)sulfanyl]pyrimidin-4-yl}sulfanyl)propan-2-one
CID 16644568
2-[2-(Carboxymethylthio)pyrimidin-4-ylthio]acetic acid
CID 24321007
(6-Chloro-4-pyrimidinylthio)acetic acid ethyl ester
CID 12617581

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate (CID 60726932) is methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1ccnc(Cl)n1.
What is the InChIKey of methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is KUYMMOWFRJUVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-13-7(12)3-5-14-6-2-4-10-8(9)11-6/h2,4H,3,5H2,1H3.
What are the key properties of methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 232.69 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 60726932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).