S-pyrimidin-2-yl 2,2-dimethylpropanethioate

C9H12N2OS — CID 71811221

IUPACS-pyrimidin-2-yl 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ncccn1
InChIInChI=1S/C9H12N2OS/c1-9(2,3)7(12)13-8-10-5-4-6-11-8/h4-6H,1-3H3
InChIKeyDMTLRZZXANTPFH-UHFFFAOYSA-N
MW196.28 g/mol
LogP2.14
Rot. Bonds1

About S-pyrimidin-2-yl 2,2-dimethylpropanethioate

S-pyrimidin-2-yl 2,2-dimethylpropanethioate (PubChem CID 71811221) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is S-pyrimidin-2-yl 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-pyrimidin-2-yl 2,2-dimethylpropanethioate
PubChem CID71811221
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC NameS-pyrimidin-2-yl 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ncccn1
InChIInChI=1S/C9H12N2OS/c1-9(2,3)7(12)13-8-10-5-4-6-11-8/h4-6H,1-3H3
InChIKeyDMTLRZZXANTPFH-UHFFFAOYSA-N
XLogP2.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
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-pyrimidin-2-yl 2,2-dimethylpropanethioate?
The IUPAC name of S-pyrimidin-2-yl 2,2-dimethylpropanethioate (CID 71811221) is S-pyrimidin-2-yl 2,2-dimethylpropanethioate.
What is the SMILES notation for S-pyrimidin-2-yl 2,2-dimethylpropanethioate?
The canonical SMILES for S-pyrimidin-2-yl 2,2-dimethylpropanethioate is CC(C)(C)C(=O)Sc1ncccn1.
What is the InChIKey of S-pyrimidin-2-yl 2,2-dimethylpropanethioate?
The InChIKey is DMTLRZZXANTPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-9(2,3)7(12)13-8-10-5-4-6-11-8/h4-6H,1-3H3.
What are the key properties of S-pyrimidin-2-yl 2,2-dimethylpropanethioate?
S-pyrimidin-2-yl 2,2-dimethylpropanethioate has a molecular weight of 196.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrimidin-2-yl 2,2-dimethylpropanethioate is sourced from PubChem (CID 71811221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).