5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane

C14H24S2 — CID 54207017

IUPAC5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane
SMILESCCCCC1CSC(C#CC(C)(C)C)SC1
InChIInChI=1S/C14H24S2/c1-5-6-7-12-10-15-13(16-11-12)8-9-14(2,3)4/h12-13H,5-7,10-11H2,1-4H3
InChIKeyPTEVECZBYNOZAO-UHFFFAOYSA-N
MW256.48 g/mol
LogP4.65
Rot. Bonds3

About 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane

5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane (PubChem CID 54207017) has the molecular formula C14H24S2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane.

Molecular Properties

Compound Name5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane
PubChem CID54207017
Molecular FormulaC14H24S2
Molecular Weight256.48 g/mol
Exact Mass256.13
IUPAC Name5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane
SMILESCCCCC1CSC(C#CC(C)(C)C)SC1
InChIInChI=1S/C14H24S2/c1-5-6-7-12-10-15-13(16-11-12)8-9-14(2,3)4/h12-13H,5-7,10-11H2,1-4H3
InChIKeyPTEVECZBYNOZAO-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexane;pentylcyclopropane
CID 159592467
1-butyl-4-ethylcyclohexane;methane
CID 145295190
1-butyl-4-(2-cyclopentylethyl)cyclohexane
CID 157379859
1,4-dihexylcyclohexane
CID 22947938
1-butyl-3,5-dipropylcyclohexane
CID 145132341
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
2-(4-butylcyclohexyl)ethanol
CID 15085164
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
5-butylthiolan-3-amine
CID 144998009
2-[(4-butylcyclohexyl)methyl]oxirane
CID 174838553

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane?
The IUPAC name of 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane (CID 54207017) is 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane.
What is the SMILES notation for 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane?
The canonical SMILES for 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane is CCCCC1CSC(C#CC(C)(C)C)SC1.
What is the InChIKey of 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane?
The InChIKey is PTEVECZBYNOZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S2/c1-5-6-7-12-10-15-13(16-11-12)8-9-14(2,3)4/h12-13H,5-7,10-11H2,1-4H3.
What are the key properties of 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane?
5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane has a molecular weight of 256.48 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane is sourced from PubChem (CID 54207017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).