S-butyl 2-methylprop-2-enethioate

C8H14OS — CID 10931713

IUPACS-butyl 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCC
InChIInChI=1S/C8H14OS/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
InChIKeySYVFDONBPNLLSU-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds4

About S-butyl 2-methylprop-2-enethioate

S-butyl 2-methylprop-2-enethioate (PubChem CID 10931713) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-butyl 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-butyl 2-methylprop-2-enethioate
PubChem CID10931713
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-butyl 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCC
InChIInChI=1S/C8H14OS/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
InChIKeySYVFDONBPNLLSU-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl 2-methylprop-2-enethioate?
The IUPAC name of S-butyl 2-methylprop-2-enethioate (CID 10931713) is S-butyl 2-methylprop-2-enethioate.
What is the SMILES notation for S-butyl 2-methylprop-2-enethioate?
The canonical SMILES for S-butyl 2-methylprop-2-enethioate is C=C(C)C(=O)SCCCC.
What is the InChIKey of S-butyl 2-methylprop-2-enethioate?
The InChIKey is SYVFDONBPNLLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3.
What are the key properties of S-butyl 2-methylprop-2-enethioate?
S-butyl 2-methylprop-2-enethioate has a molecular weight of 158.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-methylprop-2-enethioate is sourced from PubChem (CID 10931713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).