3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile

C9H11N3S — CID 61383128

IUPAC3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile
SMILESCc1cnc(SC(C)CC#N)nc1
InChIInChI=1S/C9H11N3S/c1-7-5-11-9(12-6-7)13-8(2)3-4-10/h5-6,8H,3H2,1-2H3
InChIKeyVIRWIRHJQIFWDP-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.18
Rot. Bonds3

About 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile

3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile (PubChem CID 61383128) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile.

Molecular Properties

Compound Name3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile
PubChem CID61383128
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile
SMILESCc1cnc(SC(C)CC#N)nc1
InChIInChI=1S/C9H11N3S/c1-7-5-11-9(12-6-7)13-8(2)3-4-10/h5-6,8H,3H2,1-2H3
InChIKeyVIRWIRHJQIFWDP-UHFFFAOYSA-N
XLogP2.18
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile?
The IUPAC name of 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile (CID 61383128) is 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile.
What is the SMILES notation for 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile?
The canonical SMILES for 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile is Cc1cnc(SC(C)CC#N)nc1.
What is the InChIKey of 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile?
The InChIKey is VIRWIRHJQIFWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-7-5-11-9(12-6-7)13-8(2)3-4-10/h5-6,8H,3H2,1-2H3.
What are the key properties of 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile?
3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile has a molecular weight of 193.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile is sourced from PubChem (CID 61383128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).