3-methyl-1-(thian-2-yl)butan-2-one

C10H18OS — CID 18547545

IUPAC3-methyl-1-(thian-2-yl)butan-2-one
SMILESCC(C)C(=O)CC1CCCCS1
InChIInChI=1S/C10H18OS/c1-8(2)10(11)7-9-5-3-4-6-12-9/h8-9H,3-7H2,1-2H3
InChIKeyPQQOQHFESVTFIC-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.89
Rot. Bonds3

About 3-methyl-1-(thian-2-yl)butan-2-one

3-methyl-1-(thian-2-yl)butan-2-one (PubChem CID 18547545) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-methyl-1-(thian-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(thian-2-yl)butan-2-one
PubChem CID18547545
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-methyl-1-(thian-2-yl)butan-2-one
SMILESCC(C)C(=O)CC1CCCCS1
InChIInChI=1S/C10H18OS/c1-8(2)10(11)7-9-5-3-4-6-12-9/h8-9H,3-7H2,1-2H3
InChIKeyPQQOQHFESVTFIC-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thian-2-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(thian-2-yl)butan-2-one (CID 18547545) is 3-methyl-1-(thian-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(thian-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(thian-2-yl)butan-2-one is CC(C)C(=O)CC1CCCCS1.
What is the InChIKey of 3-methyl-1-(thian-2-yl)butan-2-one?
The InChIKey is PQQOQHFESVTFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-8(2)10(11)7-9-5-3-4-6-12-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-(thian-2-yl)butan-2-one?
3-methyl-1-(thian-2-yl)butan-2-one has a molecular weight of 186.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thian-2-yl)butan-2-one is sourced from PubChem (CID 18547545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).