2-cyclohex-2-en-1-ylsulfanylpyrimidine

C10H12N2S — CID 85373464

IUPAC2-cyclohex-2-en-1-ylsulfanylpyrimidine
SMILESC1=CC(Sc2ncccn2)CCC1
InChIInChI=1S/C10H12N2S/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h2,4-5,7-9H,1,3,6H2
InChIKeyJRNDUUNYHBCOHM-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.68
Rot. Bonds2

About 2-cyclohex-2-en-1-ylsulfanylpyrimidine

2-cyclohex-2-en-1-ylsulfanylpyrimidine (PubChem CID 85373464) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylsulfanylpyrimidine.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylsulfanylpyrimidine
PubChem CID85373464
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-cyclohex-2-en-1-ylsulfanylpyrimidine
SMILESC1=CC(Sc2ncccn2)CCC1
InChIInChI=1S/C10H12N2S/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h2,4-5,7-9H,1,3,6H2
InChIKeyJRNDUUNYHBCOHM-UHFFFAOYSA-N
XLogP2.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.68
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-cyclohex-2-en-1-ylsulfanylpyrimidine?
The IUPAC name of 2-cyclohex-2-en-1-ylsulfanylpyrimidine (CID 85373464) is 2-cyclohex-2-en-1-ylsulfanylpyrimidine.
What is the SMILES notation for 2-cyclohex-2-en-1-ylsulfanylpyrimidine?
The canonical SMILES for 2-cyclohex-2-en-1-ylsulfanylpyrimidine is C1=CC(Sc2ncccn2)CCC1.
What is the InChIKey of 2-cyclohex-2-en-1-ylsulfanylpyrimidine?
The InChIKey is JRNDUUNYHBCOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h2,4-5,7-9H,1,3,6H2.
What are the key properties of 2-cyclohex-2-en-1-ylsulfanylpyrimidine?
2-cyclohex-2-en-1-ylsulfanylpyrimidine has a molecular weight of 192.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylsulfanylpyrimidine is sourced from PubChem (CID 85373464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).