4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid

C12H11NO2S — CID 173275120

IUPAC4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid
SMILESCC(=CCc1ccc(N=C=S)cc1)C(=O)O
InChIInChI=1S/C12H11NO2S/c1-9(12(14)15)2-3-10-4-6-11(7-5-10)13-8-16/h2,4-7H,3H2,1H3,(H,14,15)
InChIKeyDOXCBGGATLHICB-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.99
Rot. Bonds4

About 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid

4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid (PubChem CID 173275120) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid
PubChem CID173275120
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid
SMILESCC(=CCc1ccc(N=C=S)cc1)C(=O)O
InChIInChI=1S/C12H11NO2S/c1-9(12(14)15)2-3-10-4-6-11(7-5-10)13-8-16/h2,4-7H,3H2,1H3,(H,14,15)
InChIKeyDOXCBGGATLHICB-UHFFFAOYSA-N
XLogP2.99
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid
CID 70254138
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
CID 67100204
5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
CID 67786096
3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
CID 175526502
(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
CID 164614265
3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid
CID 70354629
4-isothiocyanatobenzoyl chloride
CID 637654
(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid
CID 82827868
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
(Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid
CID 114790014
isothiocyanatobenzene;isothiocyanic acid
CID 87534158
1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene
CID 22152659

Frequently Asked Questions

What is the IUPAC name of 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid (CID 173275120) is 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid is CC(=CCc1ccc(N=C=S)cc1)C(=O)O.
What is the InChIKey of 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid?
The InChIKey is DOXCBGGATLHICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-9(12(14)15)2-3-10-4-6-11(7-5-10)13-8-16/h2,4-7H,3H2,1H3,(H,14,15).
What are the key properties of 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid?
4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid has a molecular weight of 233.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 173275120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).