2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane

C17H21FN2S — CID 142160878

IUPAC2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane
SMILESFC1CC=CC=C1CSc1ccccc1C1NCCCN1
InChIInChI=1S/C17H21FN2S/c18-15-8-3-1-6-13(15)12-21-16-9-4-2-7-14(16)17-19-10-5-11-20-17/h1-4,6-7,9,15,17,19-20H,5,8,10-12H2
InChIKeyKQMYDFJZLHMLIR-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.58
Rot. Bonds4

About 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane

2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane (PubChem CID 142160878) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane.

Molecular Properties

Compound Name2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane
PubChem CID142160878
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC Name2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane
SMILESFC1CC=CC=C1CSc1ccccc1C1NCCCN1
InChIInChI=1S/C17H21FN2S/c18-15-8-3-1-6-13(15)12-21-16-9-4-2-7-14(16)17-19-10-5-11-20-17/h1-4,6-7,9,15,17,19-20H,5,8,10-12H2
InChIKeyKQMYDFJZLHMLIR-UHFFFAOYSA-N
XLogP3.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane?
The IUPAC name of 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane (CID 142160878) is 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane.
What is the SMILES notation for 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane?
The canonical SMILES for 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane is FC1CC=CC=C1CSc1ccccc1C1NCCCN1.
What is the InChIKey of 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane?
The InChIKey is KQMYDFJZLHMLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c18-15-8-3-1-6-13(15)12-21-16-9-4-2-7-14(16)17-19-10-5-11-20-17/h1-4,6-7,9,15,17,19-20H,5,8,10-12H2.
What are the key properties of 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane?
2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane has a molecular weight of 304.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]phenyl]-1,3-diazinane is sourced from PubChem (CID 142160878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).