S-(3-methylbut-2-enyl) 2-methylpropanethioate

C9H16OS — CID 71438214

IUPACS-(3-methylbut-2-enyl) 2-methylpropanethioate
SMILESCC(C)=CCSC(=O)C(C)C
InChIInChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChIKeyGZNOAIURTRJISH-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.87
Rot. Bonds3

About S-(3-methylbut-2-enyl) 2-methylpropanethioate

S-(3-methylbut-2-enyl) 2-methylpropanethioate (PubChem CID 71438214) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is S-(3-methylbut-2-enyl) 2-methylpropanethioate.

Molecular Properties

Compound NameS-(3-methylbut-2-enyl) 2-methylpropanethioate
PubChem CID71438214
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameS-(3-methylbut-2-enyl) 2-methylpropanethioate
SMILESCC(C)=CCSC(=O)C(C)C
InChIInChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChIKeyGZNOAIURTRJISH-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-methylbut-2-enyl) 2-methylpropanethioate?
The IUPAC name of S-(3-methylbut-2-enyl) 2-methylpropanethioate (CID 71438214) is S-(3-methylbut-2-enyl) 2-methylpropanethioate.
What is the SMILES notation for S-(3-methylbut-2-enyl) 2-methylpropanethioate?
The canonical SMILES for S-(3-methylbut-2-enyl) 2-methylpropanethioate is CC(C)=CCSC(=O)C(C)C.
What is the InChIKey of S-(3-methylbut-2-enyl) 2-methylpropanethioate?
The InChIKey is GZNOAIURTRJISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3.
What are the key properties of S-(3-methylbut-2-enyl) 2-methylpropanethioate?
S-(3-methylbut-2-enyl) 2-methylpropanethioate has a molecular weight of 172.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylbut-2-enyl) 2-methylpropanethioate is sourced from PubChem (CID 71438214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).