1-(thiolan-2-yl)oct-7-en-1-one

C12H20OS — CID 57023203

IUPAC1-(thiolan-2-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1CCCS1
InChIInChI=1S/C12H20OS/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h2,12H,1,3-10H2
InChIKeyUTDXBBVHUYUZCN-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.59
Rot. Bonds7

About 1-(thiolan-2-yl)oct-7-en-1-one

1-(thiolan-2-yl)oct-7-en-1-one (PubChem CID 57023203) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-(thiolan-2-yl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(thiolan-2-yl)oct-7-en-1-one
PubChem CID57023203
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name1-(thiolan-2-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1CCCS1
InChIInChI=1S/C12H20OS/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h2,12H,1,3-10H2
InChIKeyUTDXBBVHUYUZCN-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(azepan-2-yl)oct-7-en-1-one
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1-(oxolan-3-yl)oct-7-en-1-one
CID 107008260
1-(8-oxabicyclo[3.2.1]octan-3-yl)undec-10-en-1-one
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tritriacont-32-enoic acid
CID 54063641
nonadec-18-enamide
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Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-yl)oct-7-en-1-one?
The IUPAC name of 1-(thiolan-2-yl)oct-7-en-1-one (CID 57023203) is 1-(thiolan-2-yl)oct-7-en-1-one.
What is the SMILES notation for 1-(thiolan-2-yl)oct-7-en-1-one?
The canonical SMILES for 1-(thiolan-2-yl)oct-7-en-1-one is C=CCCCCCC(=O)C1CCCS1.
What is the InChIKey of 1-(thiolan-2-yl)oct-7-en-1-one?
The InChIKey is UTDXBBVHUYUZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h2,12H,1,3-10H2.
What are the key properties of 1-(thiolan-2-yl)oct-7-en-1-one?
1-(thiolan-2-yl)oct-7-en-1-one has a molecular weight of 212.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-yl)oct-7-en-1-one is sourced from PubChem (CID 57023203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).