4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid

C12H8ClFO2S2 — CID 103046320

IUPAC4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2cc(Cl)ccc2F)cs1
InChIInChI=1S/C12H8ClFO2S2/c13-8-1-2-10(14)7(3-8)5-17-9-4-11(12(15)16)18-6-9/h1-4,6H,5H2,(H,15,16)
InChIKeyPDVVIFPNSQDOSF-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.53
Rot. Bonds4

About 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 103046320) has the molecular formula C12H8ClFO2S2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID103046320
Molecular FormulaC12H8ClFO2S2
Molecular Weight302.78 g/mol
Exact Mass301.96
IUPAC Name4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2cc(Cl)ccc2F)cs1
InChIInChI=1S/C12H8ClFO2S2/c13-8-1-2-10(14)7(3-8)5-17-9-4-11(12(15)16)18-6-9/h1-4,6H,5H2,(H,15,16)
InChIKeyPDVVIFPNSQDOSF-UHFFFAOYSA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79132461
4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150188
4-[(5-chloro-2-fluorophenyl)methoxy]thiophene-2-carboxylic acid
CID 103046291
4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150086
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79131790
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150186
4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79131887
4-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 79728634
4-prop-2-ynylsulfanylthiophene-2-carboxylic acid
CID 79150083
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 103046320) is 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCc2cc(Cl)ccc2F)cs1.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is PDVVIFPNSQDOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFO2S2/c13-8-1-2-10(14)7(3-8)5-17-9-4-11(12(15)16)18-6-9/h1-4,6H,5H2,(H,15,16).
What are the key properties of 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 302.78 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103046320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).