3-methylhex-4-enethioic S-acid

C7H12OS — CID 57018176

IUPAC3-methylhex-4-enethioic S-acid
SMILESCC=CC(C)CC(=O)S
InChIInChI=1S/C7H12OS/c1-3-4-6(2)5-7(8)9/h3-4,6H,5H2,1-2H3,(H,8,9)
InChIKeySHMUFICWAKYCQN-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.05
Rot. Bonds3

About 3-methylhex-4-enethioic S-acid

3-methylhex-4-enethioic S-acid (PubChem CID 57018176) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-methylhex-4-enethioic S-acid.

Molecular Properties

Compound Name3-methylhex-4-enethioic S-acid
PubChem CID57018176
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3-methylhex-4-enethioic S-acid
SMILESCC=CC(C)CC(=O)S
InChIInChI=1S/C7H12OS/c1-3-4-6(2)5-7(8)9/h3-4,6H,5H2,1-2H3,(H,8,9)
InChIKeySHMUFICWAKYCQN-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.05
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

(5S)-5-methyloct-6-en-3-one
CID 91563956
7-methyldec-8-en-5-one
CID 71382182
[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate
CID 10976411
(Z,2S)-2-methylpent-3-en-1-ol
CID 101124729
ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
CID 173166035
methyl 3-[[(E)-3-methylhex-4-enoyl]amino]propanoate
CID 141368718
(Z)-3-(aminomethyl)-5-methyloct-6-enoic acid
CID 87482642
[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate
CID 101283081
1,4-dihydroxyhept-5-en-2-one
CID 59965404
(E,4R)-5-chloro-4-methylpent-2-ene
CID 163801787
ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate
CID 87804637
(3R)-3-hydroxyhex-4-enoic acid
CID 54147030

Frequently Asked Questions

What is the IUPAC name of 3-methylhex-4-enethioic S-acid?
The IUPAC name of 3-methylhex-4-enethioic S-acid (CID 57018176) is 3-methylhex-4-enethioic S-acid.
What is the SMILES notation for 3-methylhex-4-enethioic S-acid?
The canonical SMILES for 3-methylhex-4-enethioic S-acid is CC=CC(C)CC(=O)S.
What is the InChIKey of 3-methylhex-4-enethioic S-acid?
The InChIKey is SHMUFICWAKYCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-3-4-6(2)5-7(8)9/h3-4,6H,5H2,1-2H3,(H,8,9).
What are the key properties of 3-methylhex-4-enethioic S-acid?
3-methylhex-4-enethioic S-acid has a molecular weight of 144.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhex-4-enethioic S-acid is sourced from PubChem (CID 57018176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).