3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene

C15H17BrS2 — CID 63456752

IUPAC3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene
SMILESCC(C)(C)c1ccc(SCc2sccc2Br)cc1
InChIInChI=1S/C15H17BrS2/c1-15(2,3)11-4-6-12(7-5-11)18-10-14-13(16)8-9-17-14/h4-9H,10H2,1-3H3
InChIKeyNTCZKXHFSXJGRW-UHFFFAOYSA-N
MW341.34 g/mol
LogP6.10
Rot. Bonds3

About 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene

3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene (PubChem CID 63456752) has the molecular formula C15H17BrS2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene
PubChem CID63456752
Molecular FormulaC15H17BrS2
Molecular Weight341.34 g/mol
Exact Mass340.00
IUPAC Name3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene
SMILESCC(C)(C)c1ccc(SCc2sccc2Br)cc1
InChIInChI=1S/C15H17BrS2/c1-15(2,3)11-4-6-12(7-5-11)18-10-14-13(16)8-9-17-14/h4-9H,10H2,1-3H3
InChIKeyNTCZKXHFSXJGRW-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.34
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene 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 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene?
The IUPAC name of 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene (CID 63456752) is 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene.
What is the SMILES notation for 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene?
The canonical SMILES for 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene is CC(C)(C)c1ccc(SCc2sccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene?
The InChIKey is NTCZKXHFSXJGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrS2/c1-15(2,3)11-4-6-12(7-5-11)18-10-14-13(16)8-9-17-14/h4-9H,10H2,1-3H3.
What are the key properties of 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene?
3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene has a molecular weight of 341.34 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-tert-butylphenyl)sulfanylmethyl]thiophene is sourced from PubChem (CID 63456752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).