(5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one

C8H12O2S — CID 134989089

IUPAC(5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one
SMILESO=C1CCC/C=C\CSCO1
InChIInChI=1S/C8H12O2S/c9-8-5-3-1-2-4-6-11-7-10-8/h2,4H,1,3,5-7H2/b4-2-
InChIKeyHOBLAKXDOVJYGO-RQOWECAXSA-N
MW172.25 g/mol
LogP1.96
Rot. Bonds

About (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one

(5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one (PubChem CID 134989089) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one.

Molecular Properties

Compound Name(5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one
PubChem CID134989089
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one
SMILESO=C1CCC/C=C\CSCO1
InChIInChI=1S/C8H12O2S/c9-8-5-3-1-2-4-6-11-7-10-8/h2,4H,1,3,5-7H2/b4-2-
InChIKeyHOBLAKXDOVJYGO-RQOWECAXSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.96
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

(5Z)-7,8,9,10-tetrahydro-4H-1,3-oxathiecin-2-one
CID 14489649
(5Z)-7,8-dihydro-4H-1,3-oxathionin-9-one
CID 134924246
(5E)-1-oxa-3-thiacycloundec-5-en-11-one
CID 134988517
methyl (4E)-2-(methylsulfanyl)-4-nonenoate
CID 24972016
Methyl 8-sulfanyloct-5-enoate
CID 54387770
CID 154410770
CID 154410770
CID 154410781
CID 154410781
CID 154410782
CID 154410782
CID 154410784
CID 154410784
methyl (E)-6-methylsulfanylhex-5-enoate
CID 13696866
(6Z)-1-oxa-4-thiacycloundec-6-en-2-one
CID 14660798
Methyl 6-(methylsulfanyl)hex-5-enoate
CID 71333498

Frequently Asked Questions

What is the IUPAC name of (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one?
The IUPAC name of (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one (CID 134989089) is (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one.
What is the SMILES notation for (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one?
The canonical SMILES for (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one is O=C1CCC/C=C\CSCO1.
What is the InChIKey of (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one?
The InChIKey is HOBLAKXDOVJYGO-RQOWECAXSA-N. The full InChI is InChI=1S/C8H12O2S/c9-8-5-3-1-2-4-6-11-7-10-8/h2,4H,1,3,5-7H2/b4-2-.
What are the key properties of (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one?
(5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one has a molecular weight of 172.25 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4,7,8,9-tetrahydro-1,3-oxathiecin-10-one is sourced from PubChem (CID 134989089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).