8-(dithiolan-3-yl)-3-methyloct-1-en-4-one

C12H20OS2 — CID 142307959

IUPAC8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
SMILESC=CC(C)C(=O)CCCCC1CCSS1
InChIInChI=1S/C12H20OS2/c1-3-10(2)12(13)7-5-4-6-11-8-9-14-15-11/h3,10-11H,1,4-9H2,2H3
InChIKeyMPHCEGUNVVTPOU-UHFFFAOYSA-N
MW244.42 g/mol
LogP4.09
Rot. Bonds7

About 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one

8-(dithiolan-3-yl)-3-methyloct-1-en-4-one (PubChem CID 142307959) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one.

Molecular Properties

Compound Name8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
PubChem CID142307959
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
SMILESC=CC(C)C(=O)CCCCC1CCSS1
InChIInChI=1S/C12H20OS2/c1-3-10(2)12(13)7-5-4-6-11-8-9-14-15-11/h3,10-11H,1,4-9H2,2H3
InChIKeyMPHCEGUNVVTPOU-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
CID 76762473
3-(7-methyl-5-methylidenenonyl)dithiolane
CID 174345929
(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
CID 146650283
(3R)-3-(5-methylhex-5-enyl)dithiolane;propane
CID 155594485
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605

Frequently Asked Questions

What is the IUPAC name of 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one?
The IUPAC name of 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one (CID 142307959) is 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one.
What is the SMILES notation for 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one?
The canonical SMILES for 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one is C=CC(C)C(=O)CCCCC1CCSS1.
What is the InChIKey of 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one?
The InChIKey is MPHCEGUNVVTPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS2/c1-3-10(2)12(13)7-5-4-6-11-8-9-14-15-11/h3,10-11H,1,4-9H2,2H3.
What are the key properties of 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one?
8-(dithiolan-3-yl)-3-methyloct-1-en-4-one has a molecular weight of 244.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dithiolan-3-yl)-3-methyloct-1-en-4-one is sourced from PubChem (CID 142307959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).