2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile

C10H12ClN3S — CID 107552192

IUPAC2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(SC(C)CCCl)n1
InChIInChI=1S/C10H12ClN3S/c1-7-5-9(6-12)14-10(13-7)15-8(2)3-4-11/h5,8H,3-4H2,1-2H3
InChIKeyFGYZZPWTXZEGBQ-UHFFFAOYSA-N
MW241.75 g/mol
LogP2.77
Rot. Bonds4

About 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile

2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107552192) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile
PubChem CID107552192
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(SC(C)CCCl)n1
InChIInChI=1S/C10H12ClN3S/c1-7-5-9(6-12)14-10(13-7)15-8(2)3-4-11/h5,8H,3-4H2,1-2H3
InChIKeyFGYZZPWTXZEGBQ-UHFFFAOYSA-N
XLogP2.77
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile (CID 107552192) is 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(SC(C)CCCl)n1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is FGYZZPWTXZEGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-7-5-9(6-12)14-10(13-7)15-8(2)3-4-11/h5,8H,3-4H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile?
2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 241.75 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107552192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).