2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid

C14H16O4S — CID 2801511

IUPAC2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid
SMILESCC(C)(C)c1ccc(SC(=CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16O4S/c1-14(2,3)9-4-6-10(7-5-9)19-11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyGMEMNXSHRFSLPB-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.13
Rot. Bonds4

About 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid

2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid (PubChem CID 2801511) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid
PubChem CID2801511
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid
SMILESCC(C)(C)c1ccc(SC(=CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16O4S/c1-14(2,3)9-4-6-10(7-5-9)19-11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyGMEMNXSHRFSLPB-UHFFFAOYSA-N
XLogP3.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-{[4-(Propan-2-yl)phenyl]sulfanyl}acetic acid
CID 16725058
2-((4-Tert-butylphenyl)sulfanyl)acetic acid
CID 252397
(2E)-3-(4-(methylsulfanyl)phenyl)prop-2-enoic acid
CID 735858
(2E,4E,6E)-3,7-Dimethyl-7-(tetrahydro-4,4-dimethylthiochroman-6-yl)-2,4,6-heptatrienoic acid
CID 6447986
(E)-3-[2-(4-Methylsulfanyl-benzyl)-phenyl]-acrylic acid
CID 9817292
(2E,4E,6E)-7-(3,3-Dimethyl-2,3-dihydro-benzo[b]thiophen-5-yl)-3-methyl-octa-2,4,6-trienoic acid
CID 10358286
(2E)-3-{4-[(difluoromethyl)sulfanyl]phenyl}prop-2-enoic acid
CID 5960840
(2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid
CID 14776661
(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid
CID 44533352
Propionic acid, 2-((p-tert-butylphenyl)thio)-2-methyl-
CID 3058331
(2E)-3-(4-(Methylsulfonyl)phenyl)propenoic acid
CID 5702855
2-(4-Tert-butylphenyl)sulfonylacetic acid
CID 275682

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid (CID 2801511) is 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid is CC(C)(C)c1ccc(SC(=CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid?
The InChIKey is GMEMNXSHRFSLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-14(2,3)9-4-6-10(7-5-9)19-11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid?
2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid has a molecular weight of 280.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid is sourced from PubChem (CID 2801511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).