2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

C16H17BrOS2 — CID 81261249

IUPAC2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCOc1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1
InChIInChI=1S/C16H17BrOS2/c1-18-13-4-2-11(3-5-13)8-14(17)16-9-12-10-19-7-6-15(12)20-16/h2-5,9,14H,6-8,10H2,1H3
InChIKeyARFBYQYGDPTSNH-UHFFFAOYSA-N
MW369.35 g/mol
LogP5.22
Rot. Bonds4

About 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81261249) has the molecular formula C16H17BrOS2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81261249
Molecular FormulaC16H17BrOS2
Molecular Weight369.35 g/mol
Exact Mass367.99
IUPAC Name2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCOc1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1
InChIInChI=1S/C16H17BrOS2/c1-18-13-4-2-11(3-5-13)8-14(17)16-9-12-10-19-7-6-15(12)20-16/h2-5,9,14H,6-8,10H2,1H3
InChIKeyARFBYQYGDPTSNH-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.35
LogP ≤ 55.22
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-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260976
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(3-methoxyphenyl)ethanol
CID 81261786
(2-bromo-4-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 81260871
2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260684
2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260964
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016751
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63520431
2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267474
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-methoxyethanol
CID 115819117
2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260963
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-methoxy-3-methylphenyl)methanol
CID 81261763
2-(3-bromo-4-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanol
CID 115779710

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81261249) is 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is COc1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1.
What is the InChIKey of 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is ARFBYQYGDPTSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrOS2/c1-18-13-4-2-11(3-5-13)8-14(17)16-9-12-10-19-7-6-15(12)20-16/h2-5,9,14H,6-8,10H2,1H3.
What are the key properties of 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 369.35 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81261249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).