2-(6,6-dimethyl-5-methylideneheptyl)thiolane

C14H26S — CID 58218963

IUPAC2-(6,6-dimethyl-5-methylideneheptyl)thiolane
SMILESC=C(CCCCC1CCCS1)C(C)(C)C
InChIInChI=1S/C14H26S/c1-12(14(2,3)4)8-5-6-9-13-10-7-11-15-13/h13H,1,5-11H2,2-4H3
InChIKeyMYSBWNYICAKWFY-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.04
Rot. Bonds5

About 2-(6,6-dimethyl-5-methylideneheptyl)thiolane

2-(6,6-dimethyl-5-methylideneheptyl)thiolane (PubChem CID 58218963) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 2-(6,6-dimethyl-5-methylideneheptyl)thiolane.

Molecular Properties

Compound Name2-(6,6-dimethyl-5-methylideneheptyl)thiolane
PubChem CID58218963
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name2-(6,6-dimethyl-5-methylideneheptyl)thiolane
SMILESC=C(CCCCC1CCCS1)C(C)(C)C
InChIInChI=1S/C14H26S/c1-12(14(2,3)4)8-5-6-9-13-10-7-11-15-13/h13H,1,5-11H2,2-4H3
InChIKeyMYSBWNYICAKWFY-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-(3,3-Dimethylbutan-2-ylsulfanyl)-2,4,4-trimethylpent-1-ene
CID 57660034
3-(6,6-Dimethyl-5-methylideneheptyl)dithiolane
CID 58218959
(2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane
CID 58348948
(3R)-3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
CID 58416612
2-Butyl-3-methylidenethiolane
CID 70266510
2-(4-Tert-butylcyclohex-3-en-1-yl)thiolane
CID 71107958
3-Butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene
CID 89226706
1-[2-(Tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane
CID 89228341
2-(Tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene
CID 89228342
2-Ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane
CID 90827578
2-Butyl-2-(2-methylidenepentyl)thiolane
CID 91132970
2-(5-Methylhex-5-enyl)thiolane
CID 91321306

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-5-methylideneheptyl)thiolane?
The IUPAC name of 2-(6,6-dimethyl-5-methylideneheptyl)thiolane (CID 58218963) is 2-(6,6-dimethyl-5-methylideneheptyl)thiolane.
What is the SMILES notation for 2-(6,6-dimethyl-5-methylideneheptyl)thiolane?
The canonical SMILES for 2-(6,6-dimethyl-5-methylideneheptyl)thiolane is C=C(CCCCC1CCCS1)C(C)(C)C.
What is the InChIKey of 2-(6,6-dimethyl-5-methylideneheptyl)thiolane?
The InChIKey is MYSBWNYICAKWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-12(14(2,3)4)8-5-6-9-13-10-7-11-15-13/h13H,1,5-11H2,2-4H3.
What are the key properties of 2-(6,6-dimethyl-5-methylideneheptyl)thiolane?
2-(6,6-dimethyl-5-methylideneheptyl)thiolane has a molecular weight of 226.43 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-5-methylideneheptyl)thiolane is sourced from PubChem (CID 58218963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).