2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine

C14H20N2S — CID 166448288

IUPAC2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine
SMILESC1=C(CCCCSc2ncccn2)CCCC1
InChIInChI=1S/C14H20N2S/c1-2-7-13(8-3-1)9-4-5-12-17-14-15-10-6-11-16-14/h6-7,10-11H,1-5,8-9,12H2
InChIKeyQGCMFNJKZDBLBY-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine

2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine (PubChem CID 166448288) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine
PubChem CID166448288
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine
SMILESC1=C(CCCCSc2ncccn2)CCCC1
InChIInChI=1S/C14H20N2S/c1-2-7-13(8-3-1)9-4-5-12-17-14-15-10-6-11-16-14/h6-7,10-11H,1-5,8-9,12H2
InChIKeyQGCMFNJKZDBLBY-UHFFFAOYSA-N
XLogP4.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine?
The IUPAC name of 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine (CID 166448288) is 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine?
The canonical SMILES for 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine is C1=C(CCCCSc2ncccn2)CCCC1.
What is the InChIKey of 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine?
The InChIKey is QGCMFNJKZDBLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-7-13(8-3-1)9-4-5-12-17-14-15-10-6-11-16-14/h6-7,10-11H,1-5,8-9,12H2.
What are the key properties of 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine?
2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine has a molecular weight of 248.39 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexen-1-yl)butylsulfanyl]pyrimidine is sourced from PubChem (CID 166448288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).