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

C15H14BrFOS2 — CID 81260964

IUPAC2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCOc1ccc(F)cc1C(Br)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H14BrFOS2/c1-18-12-3-2-10(17)7-11(12)15(16)14-6-9-8-19-5-4-13(9)20-14/h2-3,6-7,15H,4-5,8H2,1H3
InChIKeyXZMXNDFQAQNIOT-UHFFFAOYSA-N
MW373.31 g/mol
LogP5.17
Rot. Bonds3

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

2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81260964) has the molecular formula C15H14BrFOS2 and a molecular weight of 373.31 g/mol. Its IUPAC name is 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81260964
Molecular FormulaC15H14BrFOS2
Molecular Weight373.31 g/mol
Exact Mass371.97
IUPAC Name2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCOc1ccc(F)cc1C(Br)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H14BrFOS2/c1-18-12-3-2-10(17)7-11(12)15(16)14-6-9-8-19-5-4-13(9)20-14/h2-3,6-7,15H,4-5,8H2,1H3
InChIKeyXZMXNDFQAQNIOT-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.31
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261332
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-methoxy-3-methylphenyl)methanol
CID 81261763
(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 103394321
2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267138
2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260684
2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260963
2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261249
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63441578
2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261943
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-methoxy-2,5-dimethylphenyl)methanol
CID 115831352
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852042
(2-bromo-4-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 81260871

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81260964) is 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is COc1ccc(F)cc1C(Br)c1cc2c(s1)CCSC2.
What is the InChIKey of 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is XZMXNDFQAQNIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFOS2/c1-18-12-3-2-10(17)7-11(12)15(16)14-6-9-8-19-5-4-13(9)20-14/h2-3,6-7,15H,4-5,8H2,1H3.
What are the key properties of 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 373.31 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81260964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).