4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid

C10H7BrO2S3 — CID 79139567

IUPAC4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2csc(Br)c2)cs1
InChIInChI=1S/C10H7BrO2S3/c11-9-1-6(4-16-9)3-14-7-2-8(10(12)13)15-5-7/h1-2,4-5H,3H2,(H,12,13)
InChIKeyHUPHQMBLKRKDDR-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.56
Rot. Bonds4

About 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139567) has the molecular formula C10H7BrO2S3 and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79139567
Molecular FormulaC10H7BrO2S3
Molecular Weight335.27 g/mol
Exact Mass333.88
IUPAC Name4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2csc(Br)c2)cs1
InChIInChI=1S/C10H7BrO2S3/c11-9-1-6(4-16-9)3-14-7-2-8(10(12)13)15-5-7/h1-2,4-5H,3H2,(H,12,13)
InChIKeyHUPHQMBLKRKDDR-UHFFFAOYSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150188
4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79132461
4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150086
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518
4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79131887
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
4-prop-2-ynylsulfanylthiophene-2-carboxylic acid
CID 79150083
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150186
4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 103046320
4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140151

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79139567) is 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCc2csc(Br)c2)cs1.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is HUPHQMBLKRKDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S3/c11-9-1-6(4-16-9)3-14-7-2-8(10(12)13)15-5-7/h1-2,4-5H,3H2,(H,12,13).
What are the key properties of 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 335.27 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).