1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol

C10H8ClFN4S2 — CID 166704263

IUPAC1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol
SMILESFc1cnc(C(S)(Cl)CSc2ncccn2)nc1
InChIInChI=1S/C10H8ClFN4S2/c11-10(17,8-15-4-7(12)5-16-8)6-18-9-13-2-1-3-14-9/h1-5,17H,6H2
InChIKeyHWJPSWLAVWYHJY-UHFFFAOYSA-N
MW302.79 g/mol
LogP2.52
Rot. Bonds4

About 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol

1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol (PubChem CID 166704263) has the molecular formula C10H8ClFN4S2 and a molecular weight of 302.79 g/mol. Its IUPAC name is 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol.

Molecular Properties

Compound Name1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol
PubChem CID166704263
Molecular FormulaC10H8ClFN4S2
Molecular Weight302.79 g/mol
Exact Mass301.99
IUPAC Name1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol
SMILESFc1cnc(C(S)(Cl)CSc2ncccn2)nc1
InChIInChI=1S/C10H8ClFN4S2/c11-10(17,8-15-4-7(12)5-16-8)6-18-9-13-2-1-3-14-9/h1-5,17H,6H2
InChIKeyHWJPSWLAVWYHJY-UHFFFAOYSA-N
XLogP2.52
TPSA51.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol?
The IUPAC name of 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol (CID 166704263) is 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol.
What is the SMILES notation for 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol?
The canonical SMILES for 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol is Fc1cnc(C(S)(Cl)CSc2ncccn2)nc1.
What is the InChIKey of 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol?
The InChIKey is HWJPSWLAVWYHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4S2/c11-10(17,8-15-4-7(12)5-16-8)6-18-9-13-2-1-3-14-9/h1-5,17H,6H2.
What are the key properties of 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol?
1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol has a molecular weight of 302.79 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfanylethanethiol is sourced from PubChem (CID 166704263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).