4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine

C7H8N2OS — CID 130493357

IUPAC4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine
SMILESc1cc(SC[C@@H]2CO2)ncn1
InChIInChI=1S/C7H8N2OS/c1-2-8-5-9-7(1)11-4-6-3-10-6/h1-2,5-6H,3-4H2/t6-/m0/s1
InChIKeyCJFFQWWTSGTRSP-LURJTMIESA-N
MW168.22 g/mol
LogP0.97
Rot. Bonds3

About 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine

4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine (PubChem CID 130493357) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine
PubChem CID130493357
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine
SMILESc1cc(SC[C@@H]2CO2)ncn1
InChIInChI=1S/C7H8N2OS/c1-2-8-5-9-7(1)11-4-6-3-10-6/h1-2,5-6H,3-4H2/t6-/m0/s1
InChIKeyCJFFQWWTSGTRSP-LURJTMIESA-N
XLogP0.97
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine (CID 130493357) is 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine is c1cc(SC[C@@H]2CO2)ncn1.
What is the InChIKey of 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine?
The InChIKey is CJFFQWWTSGTRSP-LURJTMIESA-N. The full InChI is InChI=1S/C7H8N2OS/c1-2-8-5-9-7(1)11-4-6-3-10-6/h1-2,5-6H,3-4H2/t6-/m0/s1.
What are the key properties of 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine?
4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine has a molecular weight of 168.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-oxiran-2-yl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 130493357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).