3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one

C10H14N2OS — CID 2360975

IUPAC3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncccn1
InChIInChI=1S/C10H14N2OS/c1-10(2,3)8(13)7-14-9-11-5-4-6-12-9/h4-6H,7H2,1-3H3
InChIKeyOPLMNTWYBOOCOW-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.18
Rot. Bonds3

About 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one

3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one (PubChem CID 2360975) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one
PubChem CID2360975
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncccn1
InChIInChI=1S/C10H14N2OS/c1-10(2,3)8(13)7-14-9-11-5-4-6-12-9/h4-6H,7H2,1-3H3
InChIKeyOPLMNTWYBOOCOW-UHFFFAOYSA-N
XLogP2.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(Pyrimidin-2-ylthio)acetic acid
CID 581022
2-(Ethylsulfanyl)pyrimidine
CID 12764701
Ethyl (2-pyrimidinylthio)acetate
CID 6465581
N-tert-butyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 702529
Pyrimidine, 2-[(1-methylethyl)thio]-
CID 20275280
2-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 23535283
3-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 9484413
3,3-Dimethyl-1-(4-methylpyrimidin-2-yl)sulfanylbutan-2-one
CID 2343323
3-(Pyrimidin-2-ylthio)pentane-2,4-dione
CID 2745219
1-({2-[(2-Oxopropyl)sulfanyl]pyrimidin-4-yl}sulfanyl)propan-2-one
CID 16644568
2-(Allylthio)pyrimidine
CID 3680572
2-(Pyrimidin-2-ylsulfanyl)acetamide
CID 9458560

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one (CID 2360975) is 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one is CC(C)(C)C(=O)CSc1ncccn1.
What is the InChIKey of 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one?
The InChIKey is OPLMNTWYBOOCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-10(2,3)8(13)7-14-9-11-5-4-6-12-9/h4-6H,7H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one?
3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one has a molecular weight of 210.30 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 3,3-dimethyl-1-pyrimidin-2-ylsulfanylbutan-2-one is sourced from PubChem (CID 2360975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).