(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid

C14H18O2S — CID 170872977

IUPAC(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccccc1SC(C)(C)C)C(=O)O
InChIInChI=1S/C14H18O2S/c1-10(13(15)16)9-11-7-5-6-8-12(11)17-14(2,3)4/h5-9H,1-4H3,(H,15,16)/b10-9+
InChIKeyPUDHCRXYDXOYMN-MDZDMXLPSA-N
MW250.36 g/mol
LogP4.07
Rot. Bonds3

About (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid

(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid (PubChem CID 170872977) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
PubChem CID170872977
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccccc1SC(C)(C)C)C(=O)O
InChIInChI=1S/C14H18O2S/c1-10(13(15)16)9-11-7-5-6-8-12(11)17-14(2,3)4/h5-9H,1-4H3,(H,15,16)/b10-9+
InChIKeyPUDHCRXYDXOYMN-MDZDMXLPSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid (CID 170872977) is (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid is C/C(=C\c1ccccc1SC(C)(C)C)C(=O)O.
What is the InChIKey of (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid?
The InChIKey is PUDHCRXYDXOYMN-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10(13(15)16)9-11-7-5-6-8-12(11)17-14(2,3)4/h5-9H,1-4H3,(H,15,16)/b10-9+.
What are the key properties of (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid?
(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid has a molecular weight of 250.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170872977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).