S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate

C11H20OS — CID 20686214

IUPACS-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate
SMILESC=CC(C)(C)SC(=O)C(C)(C)CC
InChIInChI=1S/C11H20OS/c1-7-10(3,4)9(12)13-11(5,6)8-2/h8H,2,7H2,1,3-6H3
InChIKeyTWVURZHSHDQPAH-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.65
Rot. Bonds4

About S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate

S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate (PubChem CID 20686214) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate
PubChem CID20686214
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate
SMILESC=CC(C)(C)SC(=O)C(C)(C)CC
InChIInChI=1S/C11H20OS/c1-7-10(3,4)9(12)13-11(5,6)8-2/h8H,2,7H2,1,3-6H3
InChIKeyTWVURZHSHDQPAH-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.65
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-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate?
The IUPAC name of S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate (CID 20686214) is S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate.
What is the SMILES notation for S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate?
The canonical SMILES for S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate is C=CC(C)(C)SC(=O)C(C)(C)CC.
What is the InChIKey of S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate?
The InChIKey is TWVURZHSHDQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-7-10(3,4)9(12)13-11(5,6)8-2/h8H,2,7H2,1,3-6H3.
What are the key properties of S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate?
S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate has a molecular weight of 200.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylbut-3-en-2-yl) 2,2-dimethylbutanethioate is sourced from PubChem (CID 20686214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).