2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine

C12H16N2S — CID 157250129

IUPAC2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine
SMILESC=CC[C@H]1CCC[C@@H]1Sc1ncccn1
InChIInChI=1S/C12H16N2S/c1-2-5-10-6-3-7-11(10)15-12-13-8-4-9-14-12/h2,4,8-11H,1,3,5-7H2/t10-,11-/m0/s1
InChIKeyDNFZOZNKOZJDEV-QWRGUYRKSA-N
MW220.34 g/mol
LogP3.31
Rot. Bonds4

About 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine

2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine (PubChem CID 157250129) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine
PubChem CID157250129
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine
SMILESC=CC[C@H]1CCC[C@@H]1Sc1ncccn1
InChIInChI=1S/C12H16N2S/c1-2-5-10-6-3-7-11(10)15-12-13-8-4-9-14-12/h2,4,8-11H,1,3,5-7H2/t10-,11-/m0/s1
InChIKeyDNFZOZNKOZJDEV-QWRGUYRKSA-N
XLogP3.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine?
The IUPAC name of 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine (CID 157250129) is 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine.
What is the SMILES notation for 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine?
The canonical SMILES for 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine is C=CC[C@H]1CCC[C@@H]1Sc1ncccn1.
What is the InChIKey of 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine?
The InChIKey is DNFZOZNKOZJDEV-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-5-10-6-3-7-11(10)15-12-13-8-4-9-14-12/h2,4,8-11H,1,3,5-7H2/t10-,11-/m0/s1.
What are the key properties of 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine?
2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine has a molecular weight of 220.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-prop-2-enylcyclopentyl]sulfanylpyrimidine is sourced from PubChem (CID 157250129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).