(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one

C12H16N2OS — CID 831862

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one
SMILESCc1cc(C)nc(S[C@H]2CCCCC2=O)n1
InChIInChI=1S/C12H16N2OS/c1-8-7-9(2)14-12(13-8)16-11-6-4-3-5-10(11)15/h7,11H,3-6H2,1-2H3/t11-/m0/s1
InChIKeyMSIRLUVYEBJJQC-NSHDSACASA-N
MW236.34 g/mol
LogP2.70
Rot. Bonds2

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one

(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one (PubChem CID 831862) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one
PubChem CID831862
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one
SMILESCc1cc(C)nc(S[C@H]2CCCCC2=O)n1
InChIInChI=1S/C12H16N2OS/c1-8-7-9(2)14-12(13-8)16-11-6-4-3-5-10(11)15/h7,11H,3-6H2,1-2H3/t11-/m0/s1
InChIKeyMSIRLUVYEBJJQC-NSHDSACASA-N
XLogP2.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one (CID 831862) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one is Cc1cc(C)nc(S[C@H]2CCCCC2=O)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one?
The InChIKey is MSIRLUVYEBJJQC-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-7-9(2)14-12(13-8)16-11-6-4-3-5-10(11)15/h7,11H,3-6H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one has a molecular weight of 236.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 831862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).