3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid

C14H16O3S2 — CID 123572015

IUPAC3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid
SMILESCSCC(CSC(=O)c1ccccc1)=C(C)C(=O)O
InChIInChI=1S/C14H16O3S2/c1-10(13(15)16)12(8-18-2)9-19-14(17)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16)
InChIKeyUESXAZHDVPAPAS-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.32
Rot. Bonds6

About 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid

3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid (PubChem CID 123572015) has the molecular formula C14H16O3S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid.

Molecular Properties

Compound Name3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid
PubChem CID123572015
Molecular FormulaC14H16O3S2
Molecular Weight296.41 g/mol
Exact Mass296.05
IUPAC Name3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid
SMILESCSCC(CSC(=O)c1ccccc1)=C(C)C(=O)O
InChIInChI=1S/C14H16O3S2/c1-10(13(15)16)12(8-18-2)9-19-14(17)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16)
InChIKeyUESXAZHDVPAPAS-UHFFFAOYSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
benzoylsulfanylmethyl(dimethyl)azanium chloride
CID 171371334
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
S-methylsulfanyl benzenecarbothioate
CID 15469185
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
S-decyl benzenecarbothioate
CID 11616108
2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane
CID 158374603
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
(Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one
CID 12867403

Frequently Asked Questions

What is the IUPAC name of 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid?
The IUPAC name of 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid (CID 123572015) is 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid.
What is the SMILES notation for 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid?
The canonical SMILES for 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid is CSCC(CSC(=O)c1ccccc1)=C(C)C(=O)O.
What is the InChIKey of 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid?
The InChIKey is UESXAZHDVPAPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S2/c1-10(13(15)16)12(8-18-2)9-19-14(17)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid?
3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid is sourced from PubChem (CID 123572015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).