3-(1-bromobutylsulfanyl)thiophene

C8H11BrS2 — CID 174887243

IUPAC3-(1-bromobutylsulfanyl)thiophene
SMILESCCCC(Br)Sc1ccsc1
InChIInChI=1S/C8H11BrS2/c1-2-3-8(9)11-7-4-5-10-6-7/h4-6,8H,2-3H2,1H3
InChIKeyCPRFRRSFICLKIL-UHFFFAOYSA-N
MW251.21 g/mol
LogP4.36
Rot. Bonds4

About 3-(1-bromobutylsulfanyl)thiophene

3-(1-bromobutylsulfanyl)thiophene (PubChem CID 174887243) has the molecular formula C8H11BrS2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-(1-bromobutylsulfanyl)thiophene.

Molecular Properties

Compound Name3-(1-bromobutylsulfanyl)thiophene
PubChem CID174887243
Molecular FormulaC8H11BrS2
Molecular Weight251.21 g/mol
Exact Mass249.95
IUPAC Name3-(1-bromobutylsulfanyl)thiophene
SMILESCCCC(Br)Sc1ccsc1
InChIInChI=1S/C8H11BrS2/c1-2-3-8(9)11-7-4-5-10-6-7/h4-6,8H,2-3H2,1H3
InChIKeyCPRFRRSFICLKIL-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 54.36
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 3-(1-bromobutylsulfanyl)thiophene?
The IUPAC name of 3-(1-bromobutylsulfanyl)thiophene (CID 174887243) is 3-(1-bromobutylsulfanyl)thiophene.
What is the SMILES notation for 3-(1-bromobutylsulfanyl)thiophene?
The canonical SMILES for 3-(1-bromobutylsulfanyl)thiophene is CCCC(Br)Sc1ccsc1.
What is the InChIKey of 3-(1-bromobutylsulfanyl)thiophene?
The InChIKey is CPRFRRSFICLKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrS2/c1-2-3-8(9)11-7-4-5-10-6-7/h4-6,8H,2-3H2,1H3.
What are the key properties of 3-(1-bromobutylsulfanyl)thiophene?
3-(1-bromobutylsulfanyl)thiophene has a molecular weight of 251.21 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromobutylsulfanyl)thiophene is sourced from PubChem (CID 174887243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).