2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

C15H13BrF2S2 — CID 81261332

IUPAC2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCc1cc(F)c(C(Br)c2cc3c(s2)CCSC3)cc1F
InChIInChI=1S/C15H13BrF2S2/c1-8-4-12(18)10(6-11(8)17)15(16)14-5-9-7-19-3-2-13(9)20-14/h4-6,15H,2-3,7H2,1H3
InChIKeyUBBGGHHLTVZNCD-UHFFFAOYSA-N
MW375.30 g/mol
LogP5.61
Rot. Bonds2

About 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81261332) has the molecular formula C15H13BrF2S2 and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81261332
Molecular FormulaC15H13BrF2S2
Molecular Weight375.30 g/mol
Exact Mass373.96
IUPAC Name2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCc1cc(F)c(C(Br)c2cc3c(s2)CCSC3)cc1F
InChIInChI=1S/C15H13BrF2S2/c1-8-4-12(18)10(6-11(8)17)15(16)14-5-9-7-19-3-2-13(9)20-14/h4-6,15H,2-3,7H2,1H3
InChIKeyUBBGGHHLTVZNCD-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.30
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran with MolForge

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Related Compounds

(2,4-difluoro-5-methylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 81260584
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79730614
2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261943
2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260964
1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
CID 81266372
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261502
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-fluoro-3,5-dimethylphenyl)methanamine
CID 81261981
2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260963
1-(2-chloro-4,5-difluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
CID 107476199
2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260684
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260976
(4-chloro-2-fluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 105022597

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81261332) is 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is Cc1cc(F)c(C(Br)c2cc3c(s2)CCSC3)cc1F.
What is the InChIKey of 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is UBBGGHHLTVZNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2S2/c1-8-4-12(18)10(6-11(8)17)15(16)14-5-9-7-19-3-2-13(9)20-14/h4-6,15H,2-3,7H2,1H3.
What are the key properties of 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 375.30 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81261332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).