3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene

C12H17BrS — CID 71670726

IUPAC3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene
SMILESCC(Br)c1csc2c1CCCCCC2
InChIInChI=1S/C12H17BrS/c1-9(13)11-8-14-12-7-5-3-2-4-6-10(11)12/h8-9H,2-7H2,1H3
InChIKeyBAUHOTAKZMVDJK-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.86
Rot. Bonds1

About 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene

3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene (PubChem CID 71670726) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene.

Molecular Properties

Compound Name3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene
PubChem CID71670726
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene
SMILESCC(Br)c1csc2c1CCCCCC2
InChIInChI=1S/C12H17BrS/c1-9(13)11-8-14-12-7-5-3-2-4-6-10(11)12/h8-9H,2-7H2,1H3
InChIKeyBAUHOTAKZMVDJK-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene?
The IUPAC name of 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene (CID 71670726) is 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene.
What is the SMILES notation for 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene?
The canonical SMILES for 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene is CC(Br)c1csc2c1CCCCCC2.
What is the InChIKey of 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene?
The InChIKey is BAUHOTAKZMVDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-9(13)11-8-14-12-7-5-3-2-4-6-10(11)12/h8-9H,2-7H2,1H3.
What are the key properties of 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene?
3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene has a molecular weight of 273.24 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene is sourced from PubChem (CID 71670726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).