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

C14H26S — CID 58348948

IUPAC(2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane
SMILESC=C(CCCC[C@@H]1CCCS1)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/t13-/m1/s1
InChIKeyMYSBWNYICAKWFY-CYBMUJFWSA-N
MW226.43 g/mol
LogP5.04
Rot. Bonds5

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

(2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane (PubChem CID 58348948) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane.

Molecular Properties

Compound Name(2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane
PubChem CID58348948
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name(2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane
SMILESC=C(CCCC[C@@H]1CCCS1)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/t13-/m1/s1
InChIKeyMYSBWNYICAKWFY-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane?
The IUPAC name of (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane (CID 58348948) is (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane.
What is the SMILES notation for (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane?
The canonical SMILES for (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane is C=C(CCCC[C@@H]1CCCS1)C(C)(C)C.
What is the InChIKey of (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane?
The InChIKey is MYSBWNYICAKWFY-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane?
(2R)-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 (2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane is sourced from PubChem (CID 58348948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).