[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite

C14H12FIN2OS2 — CID 142549472

IUPAC[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite
SMILESFc1ccc(CSc2nc3c(c(OSI)n2)CCC3)cc1
InChIInChI=1S/C14H12FIN2OS2/c15-10-6-4-9(5-7-10)8-20-14-17-12-3-1-2-11(12)13(18-14)19-21-16/h4-7H,1-3,8H2
InChIKeyUGQRLZHOEUQFOZ-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.77
Rot. Bonds5

About [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite

[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite (PubChem CID 142549472) has the molecular formula C14H12FIN2OS2 and a molecular weight of 434.30 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite
PubChem CID142549472
Molecular FormulaC14H12FIN2OS2
Molecular Weight434.30 g/mol
Exact Mass433.94
IUPAC Name[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite
SMILESFc1ccc(CSc2nc3c(c(OSI)n2)CCC3)cc1
InChIInChI=1S/C14H12FIN2OS2/c15-10-6-4-9(5-7-10)8-20-14-17-12-3-1-2-11(12)13(18-14)19-21-16/h4-7H,1-3,8H2
InChIKeyUGQRLZHOEUQFOZ-UHFFFAOYSA-N
XLogP4.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen
CID 142549473
4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazoline
CID 1480192
2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline
CID 3844014
N-methyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 1480180
2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1070004
4-chloro-2-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline
CID 61382204
N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide
CID 170234290
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
4-chloro-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 82461111
3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 2768142
3-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748350
4-[(4-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245700

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite?
The IUPAC name of [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite (CID 142549472) is [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite.
What is the SMILES notation for [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite?
The canonical SMILES for [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite is Fc1ccc(CSc2nc3c(c(OSI)n2)CCC3)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite?
The InChIKey is UGQRLZHOEUQFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN2OS2/c15-10-6-4-9(5-7-10)8-20-14-17-12-3-1-2-11(12)13(18-14)19-21-16/h4-7H,1-3,8H2.
What are the key properties of [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite?
[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite has a molecular weight of 434.30 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy thiohypoiodite is sourced from PubChem (CID 142549472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).