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

C12H16O2S2 — CID 76918545

IUPAC3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCCCSCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H16O2S2/c1-2-3-8-15-9-11-5-4-10(16-11)6-7-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyDWUOBXBEXPTBJS-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.88
Rot. Bonds7

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

3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918545) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID76918545
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCCCSCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H16O2S2/c1-2-3-8-15-9-11-5-4-10(16-11)6-7-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyDWUOBXBEXPTBJS-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
5-(butylsulfanylmethyl)thiophene-2-carboxylic acid
CID 63378333
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918501
3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid
CID 76918453
3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918519
3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033470
3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918356
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
3-[5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917922
3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917936

Frequently Asked Questions

What is the IUPAC name of 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid (CID 76918545) is 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid is CCCCSCc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DWUOBXBEXPTBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-2-3-8-15-9-11-5-4-10(16-11)6-7-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14).
What are the key properties of 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 256.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).