(Z)-3-methyl-4-oxopent-2-enethioic S-acid

C6H8O2S — CID 18944916

IUPAC(Z)-3-methyl-4-oxopent-2-enethioic S-acid
SMILESCC(=O)/C(C)=C\C(=O)S
InChIInChI=1S/C6H8O2S/c1-4(5(2)7)3-6(8)9/h3H,1-2H3,(H,8,9)/b4-3-
InChIKeyOOHYKGUKRZTVIS-ARJAWSKDSA-N
MW144.19 g/mol
LogP0.98
Rot. Bonds2

About (Z)-3-methyl-4-oxopent-2-enethioic S-acid

(Z)-3-methyl-4-oxopent-2-enethioic S-acid (PubChem CID 18944916) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxopent-2-enethioic S-acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxopent-2-enethioic S-acid
PubChem CID18944916
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name(Z)-3-methyl-4-oxopent-2-enethioic S-acid
SMILESCC(=O)/C(C)=C\C(=O)S
InChIInChI=1S/C6H8O2S/c1-4(5(2)7)3-6(8)9/h3H,1-2H3,(H,8,9)/b4-3-
InChIKeyOOHYKGUKRZTVIS-ARJAWSKDSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-5-methylhept-4-ene-2,3,6-trione
CID 6450443
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(Z)-3-methoxybut-2-enethioic S-acid
CID 146597940
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
3,6,6-trimethyl-5-methylidenehept-3-en-2-one
CID 123799744
sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 167577221
(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one
CID 155358709
ethanethioic S-acid;gadolinium
CID 159325834
(Z)-3,4-bis(sulfanyl)but-3-en-2-one
CID 6914072
(E)-5-imino-3-methylpent-3-en-2-one
CID 90907601
(2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate
CID 58898522

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-oxopent-2-enethioic S-acid?
The IUPAC name of (Z)-3-methyl-4-oxopent-2-enethioic S-acid (CID 18944916) is (Z)-3-methyl-4-oxopent-2-enethioic S-acid.
What is the SMILES notation for (Z)-3-methyl-4-oxopent-2-enethioic S-acid?
The canonical SMILES for (Z)-3-methyl-4-oxopent-2-enethioic S-acid is CC(=O)/C(C)=C\C(=O)S.
What is the InChIKey of (Z)-3-methyl-4-oxopent-2-enethioic S-acid?
The InChIKey is OOHYKGUKRZTVIS-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8O2S/c1-4(5(2)7)3-6(8)9/h3H,1-2H3,(H,8,9)/b4-3-.
What are the key properties of (Z)-3-methyl-4-oxopent-2-enethioic S-acid?
(Z)-3-methyl-4-oxopent-2-enethioic S-acid has a molecular weight of 144.19 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxopent-2-enethioic S-acid is sourced from PubChem (CID 18944916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).