3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene

C14H14BrClOS — CID 80535853

IUPAC3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene
SMILESCCCOc1cccc(C(Cl)c2sccc2Br)c1
InChIInChI=1S/C14H14BrClOS/c1-2-7-17-11-5-3-4-10(9-11)13(16)14-12(15)6-8-18-14/h3-6,8-9,13H,2,7H2,1H3
InChIKeyUMPKUEVIIHZWRO-UHFFFAOYSA-N
MW345.69 g/mol
LogP5.63
Rot. Bonds5

About 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene

3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene (PubChem CID 80535853) has the molecular formula C14H14BrClOS and a molecular weight of 345.69 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene
PubChem CID80535853
Molecular FormulaC14H14BrClOS
Molecular Weight345.69 g/mol
Exact Mass343.96
IUPAC Name3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene
SMILESCCCOc1cccc(C(Cl)c2sccc2Br)c1
InChIInChI=1S/C14H14BrClOS/c1-2-7-17-11-5-3-4-10(9-11)13(16)14-12(15)6-8-18-14/h3-6,8-9,13H,2,7H2,1H3
InChIKeyUMPKUEVIIHZWRO-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.69
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene
CID 63436307
(3-methylthiophen-2-yl)-(3-propoxyphenyl)methanol
CID 55132743
4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene
CID 63431622
(3-propoxyphenyl)-(1,3-thiazol-2-yl)methanamine
CID 62499480
2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene
CID 63428664
(4-bromo-5-chlorothiophen-2-yl)-(3-propoxyphenyl)methanamine
CID 102828054
N-methyl-1-(3-propoxyphenyl)propan-1-amine
CID 114979549
2-amino-2-methyl-1-(3-propoxyphenyl)propan-1-ol
CID 66039535
(4,5-dibromothiophen-2-yl)-(3-propoxyphenyl)methanol
CID 80535665
1-benzothiophen-7-yl-(3-propoxyphenyl)methanamine
CID 105021889
1-benzothiophen-7-yl-(3-propoxyphenyl)methanol
CID 81131839
(2,5-dibromophenyl)-(3-propoxyphenyl)methanol
CID 63425956

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene (CID 80535853) is 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene is CCCOc1cccc(C(Cl)c2sccc2Br)c1.
What is the InChIKey of 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene?
The InChIKey is UMPKUEVIIHZWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClOS/c1-2-7-17-11-5-3-4-10(9-11)13(16)14-12(15)6-8-18-14/h3-6,8-9,13H,2,7H2,1H3.
What are the key properties of 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene?
3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene has a molecular weight of 345.69 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[chloro-(3-propoxyphenyl)methyl]thiophene is sourced from PubChem (CID 80535853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).