15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene

C16H24Br2S — CID 10525488

IUPAC15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene
SMILESBrc1c2sc(c1Br)CCCCCCCCCCCC2
InChIInChI=1S/C16H24Br2S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(19-13)16(15)18/h1-12H2
InChIKeyVPKHKQWDHCJENA-UHFFFAOYSA-N
MW408.24 g/mol
LogP7.27
Rot. Bonds

About 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene

15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene (PubChem CID 10525488) has the molecular formula C16H24Br2S and a molecular weight of 408.24 g/mol. Its IUPAC name is 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene.

Molecular Properties

Compound Name15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene
PubChem CID10525488
Molecular FormulaC16H24Br2S
Molecular Weight408.24 g/mol
Exact Mass406.00
IUPAC Name15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene
SMILESBrc1c2sc(c1Br)CCCCCCCCCCCC2
InChIInChI=1S/C16H24Br2S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(19-13)16(15)18/h1-12H2
InChIKeyVPKHKQWDHCJENA-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.24
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
CID 112623648
3-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 71670777
(2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine
CID 114748647
ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008
2-(3-bromo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid
CID 84814666
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane
CID 90932941
CID 114986535
CID 114986535
3-bromo-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbaldehyde
CID 71670902
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
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Frequently Asked Questions

What is the IUPAC name of 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene?
The IUPAC name of 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene (CID 10525488) is 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene.
What is the SMILES notation for 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene?
The canonical SMILES for 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene is Brc1c2sc(c1Br)CCCCCCCCCCCC2.
What is the InChIKey of 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene?
The InChIKey is VPKHKQWDHCJENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(19-13)16(15)18/h1-12H2.
What are the key properties of 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene?
15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene has a molecular weight of 408.24 g/mol, XLogP of 7.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene is sourced from PubChem (CID 10525488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).