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

C10H18OS — CID 53471638

IUPACS-(3-methylbut-2-enyl) 3-methylbutanethioate
SMILESCC(C)=CCSC(=O)CC(C)C
InChIInChI=1S/C10H18OS/c1-8(2)5-6-12-10(11)7-9(3)4/h5,9H,6-7H2,1-4H3
InChIKeyXRSCNXJBNPBYOO-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.26
Rot. Bonds4

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

S-(3-methylbut-2-enyl) 3-methylbutanethioate (PubChem CID 53471638) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-(3-methylbut-2-enyl) 3-methylbutanethioate.

Molecular Properties

Compound NameS-(3-methylbut-2-enyl) 3-methylbutanethioate
PubChem CID53471638
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-(3-methylbut-2-enyl) 3-methylbutanethioate
SMILESCC(C)=CCSC(=O)CC(C)C
InChIInChI=1S/C10H18OS/c1-8(2)5-6-12-10(11)7-9(3)4/h5,9H,6-7H2,1-4H3
InChIKeyXRSCNXJBNPBYOO-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': '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) 3-methylbutanethioate?
The IUPAC name of S-(3-methylbut-2-enyl) 3-methylbutanethioate (CID 53471638) is S-(3-methylbut-2-enyl) 3-methylbutanethioate.
What is the SMILES notation for S-(3-methylbut-2-enyl) 3-methylbutanethioate?
The canonical SMILES for S-(3-methylbut-2-enyl) 3-methylbutanethioate is CC(C)=CCSC(=O)CC(C)C.
What is the InChIKey of S-(3-methylbut-2-enyl) 3-methylbutanethioate?
The InChIKey is XRSCNXJBNPBYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-8(2)5-6-12-10(11)7-9(3)4/h5,9H,6-7H2,1-4H3.
What are the key properties of S-(3-methylbut-2-enyl) 3-methylbutanethioate?
S-(3-methylbut-2-enyl) 3-methylbutanethioate has a molecular weight of 186.32 g/mol, XLogP of 3.26, 4 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) 3-methylbutanethioate is sourced from PubChem (CID 53471638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).