(1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C16H22N2OS — CID 51420386

IUPAC(1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1cc(C)nc(S[C@@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C16H22N2OS/c1-9-8-10(2)18-14(17-9)20-13-12(19)11-6-7-16(13,5)15(11,3)4/h8,11,13H,6-7H2,1-5H3/t11-,13-,16+/m1/s1
InChIKeyZXXWVGOLGNDPMP-KFNAQCHYSA-N
MW290.43 g/mol
LogP3.58
Rot. Bonds2

About (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 51420386) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID51420386
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1cc(C)nc(S[C@@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C16H22N2OS/c1-9-8-10(2)18-14(17-9)20-13-12(19)11-6-7-16(13,5)15(11,3)4/h8,11,13H,6-7H2,1-5H3/t11-,13-,16+/m1/s1
InChIKeyZXXWVGOLGNDPMP-KFNAQCHYSA-N
XLogP3.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 51420386) is (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is Cc1cc(C)nc(S[C@@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1.
What is the InChIKey of (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ZXXWVGOLGNDPMP-KFNAQCHYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-9-8-10(2)18-14(17-9)20-13-12(19)11-6-7-16(13,5)15(11,3)4/h8,11,13H,6-7H2,1-5H3/t11-,13-,16+/m1/s1.
What are the key properties of (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 290.43 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 51420386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).