3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid

C14H12O2S2 — CID 76919008

IUPAC3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CSc2ccccc2)c1
InChIInChI=1S/C14H12O2S2/c15-14(16)7-6-11-8-13(17-9-11)10-18-12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
InChIKeyNFZLMEKPIPFQQX-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.14
Rot. Bonds5

About 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid

3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76919008) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76919008
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Name3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CSc2ccccc2)c1
InChIInChI=1S/C14H12O2S2/c15-14(16)7-6-11-8-13(17-9-11)10-18-12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
InChIKeyNFZLMEKPIPFQQX-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.14
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-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919010
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76996239
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 114000904
3-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76950775
3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76938701
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid
CID 21162540
(E)-3-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 106924535
3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77004764
3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77112725
(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 107786483

Frequently Asked Questions

What is the IUPAC name of 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid (CID 76919008) is 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CSc2ccccc2)c1.
What is the InChIKey of 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NFZLMEKPIPFQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S2/c15-14(16)7-6-11-8-13(17-9-11)10-18-12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16).
What are the key properties of 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76919008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).