S-butyl 2-methylpent-4-enethioate

C10H18OS — CID 19076151

IUPACS-butyl 2-methylpent-4-enethioate
SMILESC=CCC(C)C(=O)SCCCC
InChIInChI=1S/C10H18OS/c1-4-6-8-12-10(11)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyRAXUKEIGBJHWRZ-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.26
Rot. Bonds6

About S-butyl 2-methylpent-4-enethioate

S-butyl 2-methylpent-4-enethioate (PubChem CID 19076151) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-butyl 2-methylpent-4-enethioate.

Molecular Properties

Compound NameS-butyl 2-methylpent-4-enethioate
PubChem CID19076151
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-butyl 2-methylpent-4-enethioate
SMILESC=CCC(C)C(=O)SCCCC
InChIInChI=1S/C10H18OS/c1-4-6-8-12-10(11)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyRAXUKEIGBJHWRZ-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-Prenyl thioisopentanoate
CID 53471638
S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate
CID 46939082
S-tert-butyl 2-ethenylcyclopropane-1-carbothioate
CID 11030499
S-[(Z)-hex-1-enyl] pentanethioate
CID 101217538
S-tert-butyl pent-4-enethioate
CID 318927
S-but-3-en-2-yl 2,2-dimethylbutanethioate
CID 18731095
S-methyl 2-methylpent-4-enethioate
CID 19076120
S-ethyl 2-methylbut-3-enethioate
CID 19076138
S-ethyl 2-methylpent-4-enethioate
CID 19076146
S-butyl 2-methylbut-3-enethioate
CID 19076167
3-Ethenylthiolan-2-one
CID 20697157
S-prop-2-enyl 2-methylbutanethioate
CID 87203332

Frequently Asked Questions

What is the IUPAC name of S-butyl 2-methylpent-4-enethioate?
The IUPAC name of S-butyl 2-methylpent-4-enethioate (CID 19076151) is S-butyl 2-methylpent-4-enethioate.
What is the SMILES notation for S-butyl 2-methylpent-4-enethioate?
The canonical SMILES for S-butyl 2-methylpent-4-enethioate is C=CCC(C)C(=O)SCCCC.
What is the InChIKey of S-butyl 2-methylpent-4-enethioate?
The InChIKey is RAXUKEIGBJHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-6-8-12-10(11)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of S-butyl 2-methylpent-4-enethioate?
S-butyl 2-methylpent-4-enethioate has a molecular weight of 186.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-methylpent-4-enethioate is sourced from PubChem (CID 19076151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).