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

C8H13N2O2S- — CID 7280515

IUPAC2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate
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)/p-1
InChIKeyMYVHHFLIRFLEFY-UHFFFAOYSA-M
MW201.27 g/mol
LogP-0.55
Rot. Bonds2

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

2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 7280515) has the molecular formula C8H13N2O2S- and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID7280515
Molecular FormulaC8H13N2O2S-
Molecular Weight201.27 g/mol
Exact Mass201.07
IUPAC Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate
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)/p-1
InChIKeyMYVHHFLIRFLEFY-UHFFFAOYSA-M
XLogP-0.55
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid
CID 3137296
Ethyl (1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate
CID 5200502
[(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
Ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate hydrochloride
CID 129791622
Ethyl (1,4,5,6-tetrahydro-2-pyrimidinylthio)acetate hydrobromide
CID 129791936
2-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]sulfanylacetic acid
CID 123574264
[(5,5-Dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetic acid
CID 3549091
2-(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)acetate
CID 7175696
2-(1,4,5,6-Tetrahydropyrimidin-3-ium-2-ylsulfanyl)acetate
CID 28305567
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetate
CID 30490040
Methyl 3-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
CID 115361315

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 7280515) is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate 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]acetate?
The InChIKey is MYVHHFLIRFLEFY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate?
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 201.27 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 7280515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).