2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C9H12N2O2S2 — CID 106477409

IUPAC2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCS(=O)(=O)Cc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C9H12N2O2S2/c1-15(12,13)5-8-10-7-4-2-3-6(7)9(14)11-8/h2-5H2,1H3,(H,10,11,14)
InChIKeyMXKNVVNBXBXQAK-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.17
Rot. Bonds2

About 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477409) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477409
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCS(=O)(=O)Cc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C9H12N2O2S2/c1-15(12,13)5-8-10-7-4-2-3-6(7)9(14)11-8/h2-5H2,1H3,(H,10,11,14)
InChIKeyMXKNVVNBXBXQAK-UHFFFAOYSA-N
XLogP1.17
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477409) is 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is CS(=O)(=O)Cc1nc(=S)c2c([nH]1)CCC2.
What is the InChIKey of 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is MXKNVVNBXBXQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-15(12,13)5-8-10-7-4-2-3-6(7)9(14)11-8/h2-5H2,1H3,(H,10,11,14).
What are the key properties of 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 244.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).