3,3-dimethyl-1-(thian-2-yl)butan-2-one

C11H20OS — CID 18547419

IUPAC3,3-dimethyl-1-(thian-2-yl)butan-2-one
SMILESCC(C)(C)C(=O)CC1CCCCS1
InChIInChI=1S/C11H20OS/c1-11(2,3)10(12)8-9-6-4-5-7-13-9/h9H,4-8H2,1-3H3
InChIKeyHDGJCMIOHNEFLK-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.28
Rot. Bonds2

About 3,3-dimethyl-1-(thian-2-yl)butan-2-one

3,3-dimethyl-1-(thian-2-yl)butan-2-one (PubChem CID 18547419) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(thian-2-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(thian-2-yl)butan-2-one
PubChem CID18547419
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3,3-dimethyl-1-(thian-2-yl)butan-2-one
SMILESCC(C)(C)C(=O)CC1CCCCS1
InChIInChI=1S/C11H20OS/c1-11(2,3)10(12)8-9-6-4-5-7-13-9/h9H,4-8H2,1-3H3
InChIKeyHDGJCMIOHNEFLK-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(thian-2-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(thian-2-yl)butan-2-one (CID 18547419) is 3,3-dimethyl-1-(thian-2-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(thian-2-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(thian-2-yl)butan-2-one is CC(C)(C)C(=O)CC1CCCCS1.
What is the InChIKey of 3,3-dimethyl-1-(thian-2-yl)butan-2-one?
The InChIKey is HDGJCMIOHNEFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-11(2,3)10(12)8-9-6-4-5-7-13-9/h9H,4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(thian-2-yl)butan-2-one?
3,3-dimethyl-1-(thian-2-yl)butan-2-one has a molecular weight of 200.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(thian-2-yl)butan-2-one is sourced from PubChem (CID 18547419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).