3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene

C12H10BrClS2 — CID 114791424

IUPAC3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene
SMILESClc1ccc(CSCc2sccc2Br)cc1
InChIInChI=1S/C12H10BrClS2/c13-11-5-6-16-12(11)8-15-7-9-1-3-10(14)4-2-9/h1-6H,7-8H2
InChIKeyOHZLCZUNFAWAIJ-UHFFFAOYSA-N
MW333.70 g/mol
LogP5.60
Rot. Bonds4

About 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene

3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene (PubChem CID 114791424) has the molecular formula C12H10BrClS2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene
PubChem CID114791424
Molecular FormulaC12H10BrClS2
Molecular Weight333.70 g/mol
Exact Mass331.91
IUPAC Name3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene
SMILESClc1ccc(CSCc2sccc2Br)cc1
InChIInChI=1S/C12H10BrClS2/c13-11-5-6-16-12(11)8-15-7-9-1-3-10(14)4-2-9/h1-6H,7-8H2
InChIKeyOHZLCZUNFAWAIJ-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.70
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene?
The IUPAC name of 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene (CID 114791424) is 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene.
What is the SMILES notation for 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene?
The canonical SMILES for 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene is Clc1ccc(CSCc2sccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene?
The InChIKey is OHZLCZUNFAWAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClS2/c13-11-5-6-16-12(11)8-15-7-9-1-3-10(14)4-2-9/h1-6H,7-8H2.
What are the key properties of 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene?
3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene has a molecular weight of 333.70 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene is sourced from PubChem (CID 114791424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).