2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one

C12H19OS+ — CID 134855813

IUPAC2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one
SMILESC=CC(C)CC1CSC([CH2+])(C)CC1=O
InChIInChI=1S/C12H19OS/c1-5-9(2)6-10-8-14-12(3,4)7-11(10)13/h5,9-10H,1,3,6-8H2,2,4H3/q+1
InChIKeyGBKONBFWJWMKIG-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.11
Rot. Bonds3

About 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one

2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one (PubChem CID 134855813) has the molecular formula C12H19OS+ and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one.

Molecular Properties

Compound Name2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one
PubChem CID134855813
Molecular FormulaC12H19OS+
Molecular Weight211.35 g/mol
Exact Mass211.12
IUPAC Name2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one
SMILESC=CC(C)CC1CSC([CH2+])(C)CC1=O
InChIInChI=1S/C12H19OS/c1-5-9(2)6-10-8-14-12(3,4)7-11(10)13/h5,9-10H,1,3,6-8H2,2,4H3/q+1
InChIKeyGBKONBFWJWMKIG-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one?
The IUPAC name of 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one (CID 134855813) is 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one.
What is the SMILES notation for 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one?
The canonical SMILES for 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one is C=CC(C)CC1CSC([CH2+])(C)CC1=O.
What is the InChIKey of 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one?
The InChIKey is GBKONBFWJWMKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19OS/c1-5-9(2)6-10-8-14-12(3,4)7-11(10)13/h5,9-10H,1,3,6-8H2,2,4H3/q+1.
What are the key properties of 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one?
2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one has a molecular weight of 211.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methyl-5-(2-methylbut-3-enyl)thian-4-one is sourced from PubChem (CID 134855813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).