3-(7-methyl-5-methylidenenonyl)dithiolane

C14H26S2 — CID 174345929

IUPAC3-(7-methyl-5-methylidenenonyl)dithiolane
SMILESC=C(CCCCC1CCSS1)CC(C)CC
InChIInChI=1S/C14H26S2/c1-4-12(2)11-13(3)7-5-6-8-14-9-10-15-16-14/h12,14H,3-11H2,1-2H3
InChIKeyJPBIVKZGXUKOLH-UHFFFAOYSA-N
MW258.50 g/mol
LogP5.69
Rot. Bonds8

About 3-(7-methyl-5-methylidenenonyl)dithiolane

3-(7-methyl-5-methylidenenonyl)dithiolane (PubChem CID 174345929) has the molecular formula C14H26S2 and a molecular weight of 258.50 g/mol. Its IUPAC name is 3-(7-methyl-5-methylidenenonyl)dithiolane.

Molecular Properties

Compound Name3-(7-methyl-5-methylidenenonyl)dithiolane
PubChem CID174345929
Molecular FormulaC14H26S2
Molecular Weight258.50 g/mol
Exact Mass258.15
IUPAC Name3-(7-methyl-5-methylidenenonyl)dithiolane
SMILESC=C(CCCCC1CCSS1)CC(C)CC
InChIInChI=1S/C14H26S2/c1-4-12(2)11-13(3)7-5-6-8-14-9-10-15-16-14/h12,14H,3-11H2,1-2H3
InChIKeyJPBIVKZGXUKOLH-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.50
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3R)-3-(5-methylhex-5-enyl)dithiolane;propane
CID 155594485
(3R)-3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
CID 58416612
8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
CID 142307959
3-dodecyldithiolane
CID 89268246
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
5-(dithiolan-3-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 134057623
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
CID 146650283
6-[(3S)-dithiolan-3-yl]hexan-1-ol
CID 170367733
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-5-methylidenenonyl)dithiolane?
The IUPAC name of 3-(7-methyl-5-methylidenenonyl)dithiolane (CID 174345929) is 3-(7-methyl-5-methylidenenonyl)dithiolane.
What is the SMILES notation for 3-(7-methyl-5-methylidenenonyl)dithiolane?
The canonical SMILES for 3-(7-methyl-5-methylidenenonyl)dithiolane is C=C(CCCCC1CCSS1)CC(C)CC.
What is the InChIKey of 3-(7-methyl-5-methylidenenonyl)dithiolane?
The InChIKey is JPBIVKZGXUKOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S2/c1-4-12(2)11-13(3)7-5-6-8-14-9-10-15-16-14/h12,14H,3-11H2,1-2H3.
What are the key properties of 3-(7-methyl-5-methylidenenonyl)dithiolane?
3-(7-methyl-5-methylidenenonyl)dithiolane has a molecular weight of 258.50 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-5-methylidenenonyl)dithiolane is sourced from PubChem (CID 174345929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).