5-butyl-2,2-dimethylthian-4-one

C11H20OS — CID 134855741

IUPAC5-butyl-2,2-dimethylthian-4-one
SMILESCCCCC1CSC(C)(C)CC1=O
InChIInChI=1S/C11H20OS/c1-4-5-6-9-8-13-11(2,3)7-10(9)12/h9H,4-8H2,1-3H3
InChIKeyHWNSOBYRDNMCRA-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.28
Rot. Bonds3

About 5-butyl-2,2-dimethylthian-4-one

5-butyl-2,2-dimethylthian-4-one (PubChem CID 134855741) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 5-butyl-2,2-dimethylthian-4-one.

Molecular Properties

Compound Name5-butyl-2,2-dimethylthian-4-one
PubChem CID134855741
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name5-butyl-2,2-dimethylthian-4-one
SMILESCCCCC1CSC(C)(C)CC1=O
InChIInChI=1S/C11H20OS/c1-4-5-6-9-8-13-11(2,3)7-10(9)12/h9H,4-8H2,1-3H3
InChIKeyHWNSOBYRDNMCRA-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,2-dimethylthian-4-one?
The IUPAC name of 5-butyl-2,2-dimethylthian-4-one (CID 134855741) is 5-butyl-2,2-dimethylthian-4-one.
What is the SMILES notation for 5-butyl-2,2-dimethylthian-4-one?
The canonical SMILES for 5-butyl-2,2-dimethylthian-4-one is CCCCC1CSC(C)(C)CC1=O.
What is the InChIKey of 5-butyl-2,2-dimethylthian-4-one?
The InChIKey is HWNSOBYRDNMCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-4-5-6-9-8-13-11(2,3)7-10(9)12/h9H,4-8H2,1-3H3.
What are the key properties of 5-butyl-2,2-dimethylthian-4-one?
5-butyl-2,2-dimethylthian-4-one has a molecular weight of 200.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,2-dimethylthian-4-one is sourced from PubChem (CID 134855741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).