2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate

C6H9N2O2S- — CID 7175696

IUPAC2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate
SMILESO=C([O-])CSC1=NCCCN1
InChIInChI=1S/C6H10N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-4H2,(H,7,8)(H,9,10)/p-1
InChIKeyOPCOYRFPEJPYGN-UHFFFAOYSA-M
MW173.22 g/mol
LogP-1.18
Rot. Bonds2

About 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate

2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate (PubChem CID 7175696) has the molecular formula C6H9N2O2S- and a molecular weight of 173.22 g/mol. Its IUPAC name is 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate
PubChem CID7175696
Molecular FormulaC6H9N2O2S-
Molecular Weight173.22 g/mol
Exact Mass173.04
IUPAC Name2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate
SMILESO=C([O-])CSC1=NCCCN1
InChIInChI=1S/C6H10N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-4H2,(H,7,8)(H,9,10)/p-1
InChIKeyOPCOYRFPEJPYGN-UHFFFAOYSA-M
XLogP-1.18
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 5-1.18
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
(4,5,6,7-Tetrahydro-1h-1,3-diazepin-2-ylthio)acetic acid
CID 129793450
2-(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)acetamide
CID 3569725
S-(1,4,5,6-tetrahydropyrimidin-2-yl) ethanethioate
CID 141003887
[(5,5-Dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetic acid
CID 3549091
2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate
CID 7276207
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 7280515

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate?
The IUPAC name of 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate (CID 7175696) is 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate.
What is the SMILES notation for 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate?
The canonical SMILES for 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate is O=C([O-])CSC1=NCCCN1.
What is the InChIKey of 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate?
The InChIKey is OPCOYRFPEJPYGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-4H2,(H,7,8)(H,9,10)/p-1.
What are the key properties of 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate?
2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate has a molecular weight of 173.22 g/mol, XLogP of -1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate is sourced from PubChem (CID 7175696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).