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

C17H19BrS2 — CID 81261943

IUPAC2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCc1cc(C)c(C(Br)c2cc3c(s2)CCSC3)c(C)c1
InChIInChI=1S/C17H19BrS2/c1-10-6-11(2)16(12(3)7-10)17(18)15-8-13-9-19-5-4-14(13)20-15/h6-8,17H,4-5,9H2,1-3H3
InChIKeyLVCIWECCPMDQFZ-UHFFFAOYSA-N
MW367.38 g/mol
LogP5.95
Rot. Bonds2

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

2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81261943) has the molecular formula C17H19BrS2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81261943
Molecular FormulaC17H19BrS2
Molecular Weight367.38 g/mol
Exact Mass366.01
IUPAC Name2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCc1cc(C)c(C(Br)c2cc3c(s2)CCSC3)c(C)c1
InChIInChI=1S/C17H19BrS2/c1-10-6-11(2)16(12(3)7-10)17(18)15-8-13-9-19-5-4-14(13)20-15/h6-8,17H,4-5,9H2,1-3H3
InChIKeyLVCIWECCPMDQFZ-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.38
LogP ≤ 55.95
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-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81261943) is 2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is Cc1cc(C)c(C(Br)c2cc3c(s2)CCSC3)c(C)c1.
What is the InChIKey of 2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is LVCIWECCPMDQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrS2/c1-10-6-11(2)16(12(3)7-10)17(18)15-8-13-9-19-5-4-14(13)20-15/h6-8,17H,4-5,9H2,1-3H3.
What are the key properties of 2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 367.38 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).