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

C17H19BrS2 — CID 81260976

IUPAC2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCc1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1C
InChIInChI=1S/C17H19BrS2/c1-11-3-4-13(7-12(11)2)8-15(18)17-9-14-10-19-6-5-16(14)20-17/h3-4,7,9,15H,5-6,8,10H2,1-2H3
InChIKeyUVYDZNIFVWETNV-UHFFFAOYSA-N
MW367.38 g/mol
LogP5.83
Rot. Bonds3

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

2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81260976) has the molecular formula C17H19BrS2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81260976
Molecular FormulaC17H19BrS2
Molecular Weight367.38 g/mol
Exact Mass366.01
IUPAC Name2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCc1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1C
InChIInChI=1S/C17H19BrS2/c1-11-3-4-13(7-12(11)2)8-15(18)17-9-14-10-19-6-5-16(14)20-17/h3-4,7,9,15H,5-6,8,10H2,1-2H3
InChIKeyUVYDZNIFVWETNV-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.38
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81260976) is 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is Cc1ccc(CC(Br)c2cc3c(s2)CCSC3)cc1C.
What is the InChIKey of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is UVYDZNIFVWETNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrS2/c1-11-3-4-13(7-12(11)2)8-15(18)17-9-14-10-19-6-5-16(14)20-17/h3-4,7,9,15H,5-6,8,10H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 367.38 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81260976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).