(5E)-1-oxa-3-thiacycloundec-5-en-11-one

C9H14O2S — CID 134988517

IUPAC(5E)-1-oxa-3-thiacycloundec-5-en-11-one
SMILESO=C1CCCC/C=C/CSCO1
InChIInChI=1S/C9H14O2S/c10-9-6-4-2-1-3-5-7-12-8-11-9/h3,5H,1-2,4,6-8H2/b5-3+
InChIKeyQHHLWAZQOUPNQT-HWKANZROSA-N
MW186.28 g/mol
LogP2.35
Rot. Bonds

About (5E)-1-oxa-3-thiacycloundec-5-en-11-one

(5E)-1-oxa-3-thiacycloundec-5-en-11-one (PubChem CID 134988517) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (5E)-1-oxa-3-thiacycloundec-5-en-11-one.

Molecular Properties

Compound Name(5E)-1-oxa-3-thiacycloundec-5-en-11-one
PubChem CID134988517
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(5E)-1-oxa-3-thiacycloundec-5-en-11-one
SMILESO=C1CCCC/C=C/CSCO1
InChIInChI=1S/C9H14O2S/c10-9-6-4-2-1-3-5-7-12-8-11-9/h3,5H,1-2,4,6-8H2/b5-3+
InChIKeyQHHLWAZQOUPNQT-HWKANZROSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-7-(thiiran-2-yl)hept-6-enoate
CID 16070979
ethyl (E)-2-methylsulfanyloct-6-enoate
CID 10889323
(5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one
CID 134989089
Methyl 6-(5-oxocyclopent-2-en-1-yl)sulfanylhexanoate
CID 70606437
Ethyl 7-(thiiran-2-yl)hept-6-enoate
CID 73232612
(E)-7-(thiiran-2-yl)hept-6-enoic acid
CID 87671291
(E)-9-methylsulfanylundec-6-enoic acid
CID 138508505
ethyl (E)-7-(thiiren-2-yl)hept-6-enoate
CID 141189601
CID 154410770
CID 154410770
CID 154410781
CID 154410781
CID 154410782
CID 154410782
CID 154410784
CID 154410784

Frequently Asked Questions

What is the IUPAC name of (5E)-1-oxa-3-thiacycloundec-5-en-11-one?
The IUPAC name of (5E)-1-oxa-3-thiacycloundec-5-en-11-one (CID 134988517) is (5E)-1-oxa-3-thiacycloundec-5-en-11-one.
What is the SMILES notation for (5E)-1-oxa-3-thiacycloundec-5-en-11-one?
The canonical SMILES for (5E)-1-oxa-3-thiacycloundec-5-en-11-one is O=C1CCCC/C=C/CSCO1.
What is the InChIKey of (5E)-1-oxa-3-thiacycloundec-5-en-11-one?
The InChIKey is QHHLWAZQOUPNQT-HWKANZROSA-N. The full InChI is InChI=1S/C9H14O2S/c10-9-6-4-2-1-3-5-7-12-8-11-9/h3,5H,1-2,4,6-8H2/b5-3+.
What are the key properties of (5E)-1-oxa-3-thiacycloundec-5-en-11-one?
(5E)-1-oxa-3-thiacycloundec-5-en-11-one has a molecular weight of 186.28 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-oxa-3-thiacycloundec-5-en-11-one is sourced from PubChem (CID 134988517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).