2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene

C14H13Br2ClS — CID 80534087

IUPAC2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
SMILESCC(C)c1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H13Br2ClS/c1-8(2)9-3-5-10(6-4-9)13(17)12-7-11(15)14(16)18-12/h3-8,13H,1-2H3
InChIKeyVUCXSCSUBHJPSB-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.72
Rot. Bonds3

About 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene

2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene (PubChem CID 80534087) has the molecular formula C14H13Br2ClS and a molecular weight of 408.59 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
PubChem CID80534087
Molecular FormulaC14H13Br2ClS
Molecular Weight408.59 g/mol
Exact Mass405.88
IUPAC Name2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
SMILESCC(C)c1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H13Br2ClS/c1-8(2)9-3-5-10(6-4-9)13(17)12-7-11(15)14(16)18-12/h3-8,13H,1-2H3
InChIKeyVUCXSCSUBHJPSB-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
CID 79996665
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336
2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2,3-dibromo-5-[(6-bromonaphthalen-2-yl)-chloromethyl]thiophene
CID 115354369
2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629181
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538718
6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 80538786
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 80537406
2,3-dibromo-5-[chloro-(5-chloro-2-fluorophenyl)methyl]thiophene
CID 80534385
2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
CID 80533320

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene (CID 80534087) is 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene is CC(C)c1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene?
The InChIKey is VUCXSCSUBHJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2ClS/c1-8(2)9-3-5-10(6-4-9)13(17)12-7-11(15)14(16)18-12/h3-8,13H,1-2H3.
What are the key properties of 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene?
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene has a molecular weight of 408.59 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene is sourced from PubChem (CID 80534087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).