3-methyl-1-(thian-4-yl)butan-1-one

C10H18OS — CID 82405633

IUPAC3-methyl-1-(thian-4-yl)butan-1-one
SMILESCC(C)CC(=O)C1CCSCC1
InChIInChI=1S/C10H18OS/c1-8(2)7-10(11)9-3-5-12-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeySJZVBLRXRTWRKE-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.74
Rot. Bonds3

About 3-methyl-1-(thian-4-yl)butan-1-one

3-methyl-1-(thian-4-yl)butan-1-one (PubChem CID 82405633) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-methyl-1-(thian-4-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(thian-4-yl)butan-1-one
PubChem CID82405633
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-methyl-1-(thian-4-yl)butan-1-one
SMILESCC(C)CC(=O)C1CCSCC1
InChIInChI=1S/C10H18OS/c1-8(2)7-10(11)9-3-5-12-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeySJZVBLRXRTWRKE-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-methylbutan-1-one
CID 4144247
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
1-(4-ethylcyclohexyl)-3-methylbutan-1-one
CID 64773765
4-(3-methylbutanoyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 58038974
3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one
CID 171938296
6-(3-methylpentanoyl)thiocan-4-one
CID 59516737
1-(thian-4-yl)ethanone
CID 18715066
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
CID 171938298
2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid
CID 105455491
N-(2-methylpropyl)thiolane-3-carboxamide
CID 64592330
1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
CID 130484741

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thian-4-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(thian-4-yl)butan-1-one (CID 82405633) is 3-methyl-1-(thian-4-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(thian-4-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(thian-4-yl)butan-1-one is CC(C)CC(=O)C1CCSCC1.
What is the InChIKey of 3-methyl-1-(thian-4-yl)butan-1-one?
The InChIKey is SJZVBLRXRTWRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-8(2)7-10(11)9-3-5-12-6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-(thian-4-yl)butan-1-one?
3-methyl-1-(thian-4-yl)butan-1-one has a molecular weight of 186.32 g/mol, XLogP of 2.74, 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-4-yl)butan-1-one is sourced from PubChem (CID 82405633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).