6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

C13H16ClFN3S+ — CID 6933653

IUPAC6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESFc1cccc(Cl)c1CSC1=NC[NH+](C2CC2)CN1
InChIInChI=1S/C13H15ClFN3S/c14-11-2-1-3-12(15)10(11)6-19-13-16-7-18(8-17-13)9-4-5-9/h1-3,9H,4-8H2,(H,16,17)/p+1
InChIKeyGHBBCFSQKWWVMZ-UHFFFAOYSA-O
MW300.81 g/mol
LogP1.63
Rot. Bonds3

About 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 6933653) has the molecular formula C13H16ClFN3S+ and a molecular weight of 300.81 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID6933653
Molecular FormulaC13H16ClFN3S+
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESFc1cccc(Cl)c1CSC1=NC[NH+](C2CC2)CN1
InChIInChI=1S/C13H15ClFN3S/c14-11-2-1-3-12(15)10(11)6-19-13-16-7-18(8-17-13)9-4-5-9/h1-3,9H,4-8H2,(H,16,17)/p+1
InChIKeyGHBBCFSQKWWVMZ-UHFFFAOYSA-O
XLogP1.63
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium with MolForge

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Related Compounds

2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 724187
2-chloro-6-fluorobenzyl N'-cyano-N-ethylimidothiocarbamate
CID 4290043
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738
3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108796
3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108832
4-(4-Chlorobenzylthio)-1-propyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 24812357
2-[(2-Chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 415462
3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798319
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-2,4-dihydro-1H-1,3,5-triazine
CID 2798323
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 45029673
3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798321

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 6933653) is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is Fc1cccc(Cl)c1CSC1=NC[NH+](C2CC2)CN1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is GHBBCFSQKWWVMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15ClFN3S/c14-11-2-1-3-12(15)10(11)6-19-13-16-7-18(8-17-13)9-4-5-9/h1-3,9H,4-8H2,(H,16,17)/p+1.
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 300.81 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 6933653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).