cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone

C13H20O3S — CID 104518128

IUPACcyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1=CCCCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H20O3S/c14-13(11-7-3-1-2-4-8-11)12-9-5-6-10-17(12,15)16/h7,12H,1-6,8-10H2
InChIKeyUFLLTSKNSVIWGM-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.41
Rot. Bonds2

About cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone

cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone (PubChem CID 104518128) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone.

Molecular Properties

Compound Namecyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone
PubChem CID104518128
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Namecyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1=CCCCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H20O3S/c14-13(11-7-3-1-2-4-8-11)12-9-5-6-10-17(12,15)16/h7,12H,1-6,8-10H2
InChIKeyUFLLTSKNSVIWGM-UHFFFAOYSA-N
XLogP2.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-Butylsulfanyl-1-(cyclohexen-1-yl)ethanone
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5-Butylsulfonylundec-4-en-6-one
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S-(2-acetyl-4-oxocyclohex-2-en-1-yl) ethanethioate
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1-(Cyclohexen-1-yl)-2-(thian-2-yl)ethanone
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CID 148697819
2-Butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione
CID 174469700
S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate
CID 10998719
2-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)cyclohex-2-en-1-one
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CID 12433778

Frequently Asked Questions

What is the IUPAC name of cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone?
The IUPAC name of cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone (CID 104518128) is cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone.
What is the SMILES notation for cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone?
The canonical SMILES for cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone is O=C(C1=CCCCCC1)C1CCCCS1(=O)=O.
What is the InChIKey of cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone?
The InChIKey is UFLLTSKNSVIWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c14-13(11-7-3-1-2-4-8-11)12-9-5-6-10-17(12,15)16/h7,12H,1-6,8-10H2.
What are the key properties of cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone?
cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone has a molecular weight of 256.37 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone is sourced from PubChem (CID 104518128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).