(Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid

C13H15NO4S — CID 88506461

IUPAC(Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1c(O)cccc1SC(=O)N(C)C
InChIInChI=1S/C13H15NO4S/c1-8(7-11(16)17)12-9(15)5-4-6-10(12)19-13(18)14(2)3/h4-7,15H,1-3H3,(H,16,17)/b8-7-
InChIKeyDMLVKCBYSDFDGG-FPLPWBNLSA-N
MW281.33 g/mol
LogP2.65
Rot. Bonds3

About (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid

(Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid (PubChem CID 88506461) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid
PubChem CID88506461
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1c(O)cccc1SC(=O)N(C)C
InChIInChI=1S/C13H15NO4S/c1-8(7-11(16)17)12-9(15)5-4-6-10(12)19-13(18)14(2)3/h4-7,15H,1-3H3,(H,16,17)/b8-7-
InChIKeyDMLVKCBYSDFDGG-FPLPWBNLSA-N
XLogP2.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
CID 83950074
S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate
CID 122232724
1-(2-hydroxy-6-methylsulfanylphenyl)ethanone
CID 117279279
S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate
CID 13290188
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid
CID 117302921
S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate
CID 88689050
(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 82285492
(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 82048650
3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
CID 130606734
2,6-dihydroxybenzoic acid;hydrate
CID 169225453
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid?
The IUPAC name of (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid (CID 88506461) is (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid is C/C(=C/C(=O)O)c1c(O)cccc1SC(=O)N(C)C.
What is the InChIKey of (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid?
The InChIKey is DMLVKCBYSDFDGG-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(7-11(16)17)12-9(15)5-4-6-10(12)19-13(18)14(2)3/h4-7,15H,1-3H3,(H,16,17)/b8-7-.
What are the key properties of (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid?
(Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid is sourced from PubChem (CID 88506461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).