2-prop-2-enylpent-4-enethioic S-acid

C8H12OS — CID 88624358

IUPAC2-prop-2-enylpent-4-enethioic S-acid
SMILESC=CCC(CC=C)C(=O)S
InChIInChI=1S/C8H12OS/c1-3-5-7(6-4-2)8(9)10/h3-4,7H,1-2,5-6H2,(H,9,10)
InChIKeyPQLBYDGUFORHTR-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.21
Rot. Bonds5

About 2-prop-2-enylpent-4-enethioic S-acid

2-prop-2-enylpent-4-enethioic S-acid (PubChem CID 88624358) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-prop-2-enylpent-4-enethioic S-acid.

Molecular Properties

Compound Name2-prop-2-enylpent-4-enethioic S-acid
PubChem CID88624358
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-prop-2-enylpent-4-enethioic S-acid
SMILESC=CCC(CC=C)C(=O)S
InChIInChI=1S/C8H12OS/c1-3-5-7(6-4-2)8(9)10/h3-4,7H,1-2,5-6H2,(H,9,10)
InChIKeyPQLBYDGUFORHTR-UHFFFAOYSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
CID 118472254
2,5-bis(prop-2-enyl)hexanediamide
CID 121007809
3-ethylhex-5-en-2-one
CID 58995117
2-prop-2-enylbutanedioate
CID 18008387
fluoro 2-(fluoromethyl)pent-4-enoate
CID 174381928
3-propylhex-5-en-2-one
CID 87772070
methane;2-prop-2-enylbutanedioic acid;hydrofluoride
CID 174751043
3-prop-2-enylhexa-1,5-dien-2-ylsilane
CID 173001992
bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate
CID 88804930
2-prop-2-ynylpent-4-enamide
CID 173278593
2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene
CID 86631788
3-(hydroxymethyl)-2-methylidenehex-5-enal
CID 87687760

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylpent-4-enethioic S-acid?
The IUPAC name of 2-prop-2-enylpent-4-enethioic S-acid (CID 88624358) is 2-prop-2-enylpent-4-enethioic S-acid.
What is the SMILES notation for 2-prop-2-enylpent-4-enethioic S-acid?
The canonical SMILES for 2-prop-2-enylpent-4-enethioic S-acid is C=CCC(CC=C)C(=O)S.
What is the InChIKey of 2-prop-2-enylpent-4-enethioic S-acid?
The InChIKey is PQLBYDGUFORHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-3-5-7(6-4-2)8(9)10/h3-4,7H,1-2,5-6H2,(H,9,10).
What are the key properties of 2-prop-2-enylpent-4-enethioic S-acid?
2-prop-2-enylpent-4-enethioic S-acid has a molecular weight of 156.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylpent-4-enethioic S-acid is sourced from PubChem (CID 88624358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).