ethane;4-(2H-thiopyran-6-yl)butan-2-one

C11H18OS — CID 143189257

IUPACethane;4-(2H-thiopyran-6-yl)butan-2-one
SMILESCC.CC(=O)CCC1=CC=CCS1
InChIInChI=1S/C9H12OS.C2H6/c1-8(10)5-6-9-4-2-3-7-11-9;1-2/h2-4H,5-7H2,1H3;1-2H3
InChIKeyHUNPYPJHXUUIOI-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.57
Rot. Bonds3

About ethane;4-(2H-thiopyran-6-yl)butan-2-one

ethane;4-(2H-thiopyran-6-yl)butan-2-one (PubChem CID 143189257) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is ethane;4-(2H-thiopyran-6-yl)butan-2-one.

Molecular Properties

Compound Nameethane;4-(2H-thiopyran-6-yl)butan-2-one
PubChem CID143189257
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Nameethane;4-(2H-thiopyran-6-yl)butan-2-one
SMILESCC.CC(=O)CCC1=CC=CCS1
InChIInChI=1S/C9H12OS.C2H6/c1-8(10)5-6-9-4-2-3-7-11-9;1-2/h2-4H,5-7H2,1H3;1-2H3
InChIKeyHUNPYPJHXUUIOI-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2H-thiopyran-6-yl)acetic acid
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CID 11041114
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
4-(2-bromo-1,3-thiazol-5-yl)butan-2-one
CID 133063627
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CID 143272325
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CID 23624505
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
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CID 8035
4-(2,3-dihydropyridin-6-yl)butan-2-one
CID 134570591
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CID 126581557
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Frequently Asked Questions

What is the IUPAC name of ethane;4-(2H-thiopyran-6-yl)butan-2-one?
The IUPAC name of ethane;4-(2H-thiopyran-6-yl)butan-2-one (CID 143189257) is ethane;4-(2H-thiopyran-6-yl)butan-2-one.
What is the SMILES notation for ethane;4-(2H-thiopyran-6-yl)butan-2-one?
The canonical SMILES for ethane;4-(2H-thiopyran-6-yl)butan-2-one is CC.CC(=O)CCC1=CC=CCS1.
What is the InChIKey of ethane;4-(2H-thiopyran-6-yl)butan-2-one?
The InChIKey is HUNPYPJHXUUIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS.C2H6/c1-8(10)5-6-9-4-2-3-7-11-9;1-2/h2-4H,5-7H2,1H3;1-2H3.
What are the key properties of ethane;4-(2H-thiopyran-6-yl)butan-2-one?
ethane;4-(2H-thiopyran-6-yl)butan-2-one has a molecular weight of 198.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2H-thiopyran-6-yl)butan-2-one is sourced from PubChem (CID 143189257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).