2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid

C6H5ClN2O2S — CID 83872133

IUPAC2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESO=C(O)Cc1[nH]c(=S)ncc1Cl
InChIInChI=1S/C6H5ClN2O2S/c7-3-2-8-6(12)9-4(3)1-5(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyBRAMDNGKQZKUSG-UHFFFAOYSA-N
MW204.64 g/mol
LogP1.42
Rot. Bonds2

About 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid

2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (PubChem CID 83872133) has the molecular formula C6H5ClN2O2S and a molecular weight of 204.64 g/mol. Its IUPAC name is 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
PubChem CID83872133
Molecular FormulaC6H5ClN2O2S
Molecular Weight204.64 g/mol
Exact Mass203.98
IUPAC Name2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESO=C(O)Cc1[nH]c(=S)ncc1Cl
InChIInChI=1S/C6H5ClN2O2S/c7-3-2-8-6(12)9-4(3)1-5(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyBRAMDNGKQZKUSG-UHFFFAOYSA-N
XLogP1.42
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.64
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (CID 83872133) is 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is O=C(O)Cc1[nH]c(=S)ncc1Cl.
What is the InChIKey of 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The InChIKey is BRAMDNGKQZKUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2S/c7-3-2-8-6(12)9-4(3)1-5(10)11/h2H,1H2,(H,10,11)(H,8,9,12).
What are the key properties of 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid has a molecular weight of 204.64 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 83872133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).