S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate

C6H10N2OS — CID 141003887

IUPACS-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate
SMILESCC(=O)SC1=NCCCN1
InChIInChI=1S/C6H10N2OS/c1-5(9)10-6-7-3-2-4-8-6/h2-4H2,1H3,(H,7,8)
InChIKeyHVHBVOMJNDJLCF-UHFFFAOYSA-N
MW158.23 g/mol
LogP0.62
Rot. Bonds

About S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate

S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate (PubChem CID 141003887) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate
PubChem CID141003887
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC NameS-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate
SMILESCC(=O)SC1=NCCCN1
InChIInChI=1S/C6H10N2OS/c1-5(9)10-6-7-3-2-4-8-6/h2-4H2,1H3,(H,7,8)
InChIKeyHVHBVOMJNDJLCF-UHFFFAOYSA-N
XLogP0.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate?
The IUPAC name of S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate (CID 141003887) is S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate.
What is the SMILES notation for S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate?
The canonical SMILES for S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate is CC(=O)SC1=NCCCN1.
What is the InChIKey of S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate?
The InChIKey is HVHBVOMJNDJLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS/c1-5(9)10-6-7-3-2-4-8-6/h2-4H2,1H3,(H,7,8).
What are the key properties of S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate?
S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate has a molecular weight of 158.23 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate is sourced from PubChem (CID 141003887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).