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

C11H14O2S2 — CID 76919025

IUPAC3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)SCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C11H14O2S2/c1-8(2)14-7-10-5-9(6-15-10)3-4-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeySZGWMXCTUWTJOR-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.49
Rot. Bonds5

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

3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76919025) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76919025
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC Name3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)SCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C11H14O2S2/c1-8(2)14-7-10-5-9(6-15-10)3-4-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeySZGWMXCTUWTJOR-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.49
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-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77112725
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 114000904
3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008
3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919010
3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76938701
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
(E)-3-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 106924535
3-[5-[(4-methylpentanoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033893
3-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77004764
3-[5-[[methyl(2-methylpropylsulfonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77045155

Frequently Asked Questions

What is the IUPAC name of 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid (CID 76919025) is 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid is CC(C)SCc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is SZGWMXCTUWTJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c1-8(2)14-7-10-5-9(6-15-10)3-4-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid?
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 242.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76919025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).