3,5-di(propan-2-yl)thian-4-one

C11H20OS — CID 70371902

IUPAC3,5-di(propan-2-yl)thian-4-one
SMILESCC(C)C1CSCC(C(C)C)C1=O
InChIInChI=1S/C11H20OS/c1-7(2)9-5-13-6-10(8(3)4)11(9)12/h7-10H,5-6H2,1-4H3
InChIKeyBKULOIAQYQEDDZ-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.85
Rot. Bonds2

About 3,5-di(propan-2-yl)thian-4-one

3,5-di(propan-2-yl)thian-4-one (PubChem CID 70371902) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)thian-4-one.

Molecular Properties

Compound Name3,5-di(propan-2-yl)thian-4-one
PubChem CID70371902
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3,5-di(propan-2-yl)thian-4-one
SMILESCC(C)C1CSCC(C(C)C)C1=O
InChIInChI=1S/C11H20OS/c1-7(2)9-5-13-6-10(8(3)4)11(9)12/h7-10H,5-6H2,1-4H3
InChIKeyBKULOIAQYQEDDZ-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)thian-4-one?
The IUPAC name of 3,5-di(propan-2-yl)thian-4-one (CID 70371902) is 3,5-di(propan-2-yl)thian-4-one.
What is the SMILES notation for 3,5-di(propan-2-yl)thian-4-one?
The canonical SMILES for 3,5-di(propan-2-yl)thian-4-one is CC(C)C1CSCC(C(C)C)C1=O.
What is the InChIKey of 3,5-di(propan-2-yl)thian-4-one?
The InChIKey is BKULOIAQYQEDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-7(2)9-5-13-6-10(8(3)4)11(9)12/h7-10H,5-6H2,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)thian-4-one?
3,5-di(propan-2-yl)thian-4-one has a molecular weight of 200.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)thian-4-one is sourced from PubChem (CID 70371902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).