2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate

C8H14N2O2S — CID 30490040

IUPAC2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate
SMILESCC1(C)CNC(SCC(=O)[O-])=[NH+]C1
InChIInChI=1S/C8H14N2O2S/c1-8(2)4-9-7(10-5-8)13-3-6(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyMYVHHFLIRFLEFY-UHFFFAOYSA-N
MW202.28 g/mol
LogP-2.46
Rot. Bonds2

About 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate

2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate (PubChem CID 30490040) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate
PubChem CID30490040
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate
SMILESCC1(C)CNC(SCC(=O)[O-])=[NH+]C1
InChIInChI=1S/C8H14N2O2S/c1-8(2)4-9-7(10-5-8)13-3-6(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyMYVHHFLIRFLEFY-UHFFFAOYSA-N
XLogP-2.46
TPSA66.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate (CID 30490040) is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate is CC1(C)CNC(SCC(=O)[O-])=[NH+]C1.
What is the InChIKey of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate?
The InChIKey is MYVHHFLIRFLEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-8(2)4-9-7(10-5-8)13-3-6(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate?
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate has a molecular weight of 202.28 g/mol, XLogP of -2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate is sourced from PubChem (CID 30490040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).