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

C14H13BrS2 — CID 81260963

IUPAC2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESBrC(c1ccccc1)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H13BrS2/c15-14(10-4-2-1-3-5-10)13-8-11-9-16-7-6-12(11)17-13/h1-5,8,14H,6-7,9H2
InChIKeyGWYAUILIGDEXOK-UHFFFAOYSA-N
MW325.30 g/mol
LogP5.02
Rot. Bonds2

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

2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81260963) has the molecular formula C14H13BrS2 and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81260963
Molecular FormulaC14H13BrS2
Molecular Weight325.30 g/mol
Exact Mass323.96
IUPAC Name2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESBrC(c1ccccc1)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H13BrS2/c15-14(10-4-2-1-3-5-10)13-8-11-9-16-7-6-12(11)17-13/h1-5,8,14H,6-7,9H2
InChIKeyGWYAUILIGDEXOK-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.30
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81260963) is 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is BrC(c1ccccc1)c1cc2c(s1)CCSC2.
What is the InChIKey of 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is GWYAUILIGDEXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrS2/c15-14(10-4-2-1-3-5-10)13-8-11-9-16-7-6-12(11)17-13/h1-5,8,14H,6-7,9H2.
What are the key properties of 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 325.30 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81260963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).