2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile

C10H12ClN3S — CID 130541005

IUPAC2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile
SMILESCC(C)(C)SCc1ncc(C#N)c(Cl)n1
InChIInChI=1S/C10H12ClN3S/c1-10(2,3)15-6-8-13-5-7(4-12)9(11)14-8/h5H,6H2,1-3H3
InChIKeyCBJSMUCCXGHUGA-UHFFFAOYSA-N
MW241.75 g/mol
LogP3.03
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile

2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile (PubChem CID 130541005) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile
PubChem CID130541005
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile
SMILESCC(C)(C)SCc1ncc(C#N)c(Cl)n1
InChIInChI=1S/C10H12ClN3S/c1-10(2,3)15-6-8-13-5-7(4-12)9(11)14-8/h5H,6H2,1-3H3
InChIKeyCBJSMUCCXGHUGA-UHFFFAOYSA-N
XLogP3.03
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-4-chloropyrimidine-5-carbonitrile
CID 19792000
4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile
CID 130540979
2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine
CID 65431005
4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116640822
chloromethane;4-chloropyrimidine-5-carbonitrile;ethane
CID 160597687
2-chloro-4-(ethylamino)pyrimidine-5-carbonitrile
CID 22390612
4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
CID 66065637
2-(tert-butylsulfanylmethyl)-4-chloro-6-ethylpyrimidine
CID 65133411
2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 65133905
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
2-chloro-4-ethylpyridine-3,5-dicarbonitrile
CID 151362534
4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile
CID 131637159

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile (CID 130541005) is 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile is CC(C)(C)SCc1ncc(C#N)c(Cl)n1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile?
The InChIKey is CBJSMUCCXGHUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-10(2,3)15-6-8-13-5-7(4-12)9(11)14-8/h5H,6H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile?
2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile has a molecular weight of 241.75 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile is sourced from PubChem (CID 130541005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).