2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid

C10H12N2O3S — CID 114574074

IUPAC2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C10H12N2O3S/c13-7-3-8(12-6-11-7)16-5-10(1-2-10)4-9(14)15/h3,6H,1-2,4-5H2,(H,14,15)(H,11,12,13)
InChIKeyTXWITCGIOMQLHX-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.12
Rot. Bonds5

About 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 114574074) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID114574074
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C10H12N2O3S/c13-7-3-8(12-6-11-7)16-5-10(1-2-10)4-9(14)15/h3,6H,1-2,4-5H2,(H,14,15)(H,11,12,13)
InChIKeyTXWITCGIOMQLHX-UHFFFAOYSA-N
XLogP1.12
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 114574074) is 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSc2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is TXWITCGIOMQLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-7-3-8(12-6-11-7)16-5-10(1-2-10)4-9(14)15/h3,6H,1-2,4-5H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 240.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 114574074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).