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

C15H14O3S2 — CID 76919013

IUPAC3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(SCc2cc(C=CC(=O)O)cs2)cc1
InChIInChI=1S/C15H14O3S2/c1-18-12-3-5-13(6-4-12)20-10-14-8-11(9-19-14)2-7-15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyQKEONGGFAKQTSD-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.15
Rot. Bonds6

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

3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76919013) has the molecular formula C15H14O3S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76919013
Molecular FormulaC15H14O3S2
Molecular Weight306.41 g/mol
Exact Mass306.04
IUPAC Name3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(SCc2cc(C=CC(=O)O)cs2)cc1
InChIInChI=1S/C15H14O3S2/c1-18-12-3-5-13(6-4-12)20-10-14-8-11(9-19-14)2-7-15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyQKEONGGFAKQTSD-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008
3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76938701
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-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908806
3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77004764
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(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
3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77112725

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 76919013) is 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is COc1ccc(SCc2cc(C=CC(=O)O)cs2)cc1.
What is the InChIKey of 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is QKEONGGFAKQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S2/c1-18-12-3-5-13(6-4-12)20-10-14-8-11(9-19-14)2-7-15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 306.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76919013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).