3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one

C10H14O2S — CID 104788128

IUPAC3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one
SMILESO=C1C=C(SC2CCOCC2)CC1
InChIInChI=1S/C10H14O2S/c11-8-1-2-10(7-8)13-9-3-5-12-6-4-9/h7,9H,1-6H2
InChIKeyCCVDEMVXDLKNTN-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.15
Rot. Bonds2

About 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one

3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one (PubChem CID 104788128) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one
PubChem CID104788128
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one
SMILESO=C1C=C(SC2CCOCC2)CC1
InChIInChI=1S/C10H14O2S/c11-8-1-2-10(7-8)13-9-3-5-12-6-4-9/h7,9H,1-6H2
InChIKeyCCVDEMVXDLKNTN-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one (CID 104788128) is 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one is O=C1C=C(SC2CCOCC2)CC1.
What is the InChIKey of 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one?
The InChIKey is CCVDEMVXDLKNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c11-8-1-2-10(7-8)13-9-3-5-12-6-4-9/h7,9H,1-6H2.
What are the key properties of 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one?
3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylsulfanyl)cyclopent-2-en-1-one is sourced from PubChem (CID 104788128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).