3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C15H14O2S2 — CID 76919010

IUPAC3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(SCc2cc(C=CC(=O)O)cs2)cc1
InChIInChI=1S/C15H14O2S2/c1-11-2-5-13(6-3-11)19-10-14-8-12(9-18-14)4-7-15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyISUZPHKXJPACDU-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.45
Rot. Bonds5

About 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76919010) has the molecular formula C15H14O2S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76919010
Molecular FormulaC15H14O2S2
Molecular Weight290.41 g/mol
Exact Mass290.04
IUPAC Name3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(SCc2cc(C=CC(=O)O)cs2)cc1
InChIInChI=1S/C15H14O2S2/c1-11-2-5-13(6-3-11)19-10-14-8-12(9-18-14)4-7-15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyISUZPHKXJPACDU-UHFFFAOYSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76938701
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 114000904
3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76996239
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
(E)-3-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 106924535
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77004764
3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918836
3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77112725
3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908996

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 76919010) is 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is Cc1ccc(SCc2cc(C=CC(=O)O)cs2)cc1.
What is the InChIKey of 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is ISUZPHKXJPACDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S2/c1-11-2-5-13(6-3-11)19-10-14-8-12(9-18-14)4-7-15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 290.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76919010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).