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

C8H15ClN2O2S — CID 44784752

IUPAC2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride
SMILESCC1(C)CN=C(SCC(=O)O)NC1.Cl
InChIInChI=1S/C8H14N2O2S.ClH/c1-8(2)4-9-7(10-5-8)13-3-6(11)12;/h3-5H2,1-2H3,(H,9,10)(H,11,12);1H
InChIKeyRVTDULWKBVRLLL-UHFFFAOYSA-N
MW238.74 g/mol
LogP1.21
Rot. Bonds2

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

2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride (PubChem CID 44784752) has the molecular formula C8H15ClN2O2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride
PubChem CID44784752
Molecular FormulaC8H15ClN2O2S
Molecular Weight238.74 g/mol
Exact Mass238.05
IUPAC Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride
SMILESCC1(C)CN=C(SCC(=O)O)NC1.Cl
InChIInChI=1S/C8H14N2O2S.ClH/c1-8(2)4-9-7(10-5-8)13-3-6(11)12;/h3-5H2,1-2H3,(H,9,10)(H,11,12);1H
InChIKeyRVTDULWKBVRLLL-UHFFFAOYSA-N
XLogP1.21
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride with MolForge

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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 hydrobromide
CID 129791576
Ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate hydrochloride
CID 129791622
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-[(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;hydrochloride?
The IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride (CID 44784752) is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride is CC1(C)CN=C(SCC(=O)O)NC1.Cl.
What is the InChIKey of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride?
The InChIKey is RVTDULWKBVRLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S.ClH/c1-8(2)4-9-7(10-5-8)13-3-6(11)12;/h3-5H2,1-2H3,(H,9,10)(H,11,12);1H.
What are the key properties of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride?
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrochloride has a molecular weight of 238.74 g/mol, XLogP of 1.21, 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;hydrochloride is sourced from PubChem (CID 44784752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).