3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C12H16O3S2 — CID 77112725

IUPAC3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(CO)CSCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C12H16O3S2/c1-9(5-13)6-16-8-11-4-10(7-17-11)2-3-12(14)15/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15)
InChIKeyKEQAMPDTHXGXDN-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.71
Rot. Bonds7

About 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77112725) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77112725
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(CO)CSCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C12H16O3S2/c1-9(5-13)6-16-8-11-4-10(7-17-11)2-3-12(14)15/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15)
InChIKeyKEQAMPDTHXGXDN-UHFFFAOYSA-N
XLogP2.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
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-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
(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
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
(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
(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 106837447

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 77112725) is 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is CC(CO)CSCc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is KEQAMPDTHXGXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-9(5-13)6-16-8-11-4-10(7-17-11)2-3-12(14)15/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77112725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).