2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine

C9H13ClN2S — CID 65136039

IUPAC2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine
SMILESCCC(C)SCc1nccc(Cl)n1
InChIInChI=1S/C9H13ClN2S/c1-3-7(2)13-6-9-11-5-4-8(10)12-9/h4-5,7H,3,6H2,1-2H3
InChIKeyAKZNILYFVBWUPN-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.16
Rot. Bonds4

About 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine

2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine (PubChem CID 65136039) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine
PubChem CID65136039
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine
SMILESCCC(C)SCc1nccc(Cl)n1
InChIInChI=1S/C9H13ClN2S/c1-3-7(2)13-6-9-11-5-4-8(10)12-9/h4-5,7H,3,6H2,1-2H3
InChIKeyAKZNILYFVBWUPN-UHFFFAOYSA-N
XLogP3.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylsulfanylmethyl)-N-propylpyrimidin-4-amine
CID 65141597
N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine
CID 65141143
2-(butan-2-ylsulfanylmethyl)-4-chloro-6-cyclopropylpyrimidine
CID 65136158
4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine
CID 66143757
1-(4-chloropyrimidin-2-yl)propan-1-amine
CID 87642451
1-(4-chloropyrimidin-2-yl)-N-methylmethanamine
CID 125130391
4-chloro-2-(methoxymethyl)pyrimidine
CID 14306130
1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine
CID 65133488
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65136886
5-bromo-2-(butan-2-ylsulfanylmethyl)-4-chloro-6-ethylpyrimidine
CID 66293395
4-chloro-2-(cyclohexylsulfanylmethyl)pyrimidine
CID 65139777
4-chloro-2-ethoxypyrimidine
CID 13244895

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine (CID 65136039) is 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine is CCC(C)SCc1nccc(Cl)n1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine?
The InChIKey is AKZNILYFVBWUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-3-7(2)13-6-9-11-5-4-8(10)12-9/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine?
2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine has a molecular weight of 216.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine is sourced from PubChem (CID 65136039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).