O-methyl 2-pyrimidin-5-ylethanethioate

C7H8N2OS — CID 87853883

IUPACO-methyl 2-pyrimidin-5-ylethanethioate
SMILESCOC(=S)Cc1cncnc1
InChIInChI=1S/C7H8N2OS/c1-10-7(11)2-6-3-8-5-9-4-6/h3-5H,2H2,1H3
InChIKeyPIMITFNSKVXDSH-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.99
Rot. Bonds2

About O-methyl 2-pyrimidin-5-ylethanethioate

O-methyl 2-pyrimidin-5-ylethanethioate (PubChem CID 87853883) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is O-methyl 2-pyrimidin-5-ylethanethioate.

Molecular Properties

Compound NameO-methyl 2-pyrimidin-5-ylethanethioate
PubChem CID87853883
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC NameO-methyl 2-pyrimidin-5-ylethanethioate
SMILESCOC(=S)Cc1cncnc1
InChIInChI=1S/C7H8N2OS/c1-10-7(11)2-6-3-8-5-9-4-6/h3-5H,2H2,1H3
InChIKeyPIMITFNSKVXDSH-UHFFFAOYSA-N
XLogP0.99
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 580052
CID 580052
CID 23131355
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CID 53350343
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CID 75488077
CID 75488077
CID 83674449
CID 83674449
CID 14434921
CID 14434921
CID 19086651
CID 19086651
CID 22134702
CID 22134702
CID 117878078
CID 117878078
CID 117878121
CID 117878121
CID 148907006
CID 148907006
CID 148979203
CID 148979203

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-pyrimidin-5-ylethanethioate?
The IUPAC name of O-methyl 2-pyrimidin-5-ylethanethioate (CID 87853883) is O-methyl 2-pyrimidin-5-ylethanethioate.
What is the SMILES notation for O-methyl 2-pyrimidin-5-ylethanethioate?
The canonical SMILES for O-methyl 2-pyrimidin-5-ylethanethioate is COC(=S)Cc1cncnc1.
What is the InChIKey of O-methyl 2-pyrimidin-5-ylethanethioate?
The InChIKey is PIMITFNSKVXDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-10-7(11)2-6-3-8-5-9-4-6/h3-5H,2H2,1H3.
What are the key properties of O-methyl 2-pyrimidin-5-ylethanethioate?
O-methyl 2-pyrimidin-5-ylethanethioate has a molecular weight of 168.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-pyrimidin-5-ylethanethioate is sourced from PubChem (CID 87853883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).