2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C8H14N2O2S — CID 3549091

IUPAC2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC1(C)CN=C(SCC(=O)O)NC1
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
LogP0.79
Rot. Bonds2

About 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid

2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 3549091) 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-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID3549091
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC1(C)CN=C(SCC(=O)O)NC1
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
XLogP0.79
TPSA61.69 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 ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid
CID 3137296
[(5,5-Dimethyl-1,4,5,6-tetrahydro-2-pyrimidinyl)thio]acetic acid hydrochloride
CID 44784752
[(5,5-Dimethyl-1,4,5,6-tetrahydro-2-pyrimidinyl)thio]acetic acid hydrobromide
CID 129791576
2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid
CID 123574264
[(1-Methyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetic acid
CID 3371188
2-(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)acetate
CID 7175696
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 7280515
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate
CID 30490040
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 130609531

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 3549091) is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid is CC1(C)CN=C(SCC(=O)O)NC1.
What is the InChIKey of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
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-2-yl)sulfanyl]acetic acid?
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 202.28 g/mol, XLogP of 0.79, 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-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 3549091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).