2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane

C13H24S — CID 129082825

IUPAC2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane
SMILESCC(C)=CCCC1SCCC1C(C)C
InChIInChI=1S/C13H24S/c1-10(2)6-5-7-13-12(11(3)4)8-9-14-13/h6,11-13H,5,7-9H2,1-4H3
InChIKeyXUMLJBOOTXRAGO-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.51
Rot. Bonds4

About 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane

2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane (PubChem CID 129082825) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane.

Molecular Properties

Compound Name2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane
PubChem CID129082825
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane
SMILESCC(C)=CCCC1SCCC1C(C)C
InChIInChI=1S/C13H24S/c1-10(2)6-5-7-13-12(11(3)4)8-9-14-13/h6,11-13H,5,7-9H2,1-4H3
InChIKeyXUMLJBOOTXRAGO-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylthiolan-3-ol
CID 18410256
2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane
CID 53423091
N-(3-methylbut-2-enyl)-2-propan-2-ylcyclohexan-1-amine
CID 107900207
(2S,3S)-2-propylthiolan-3-ol
CID 10419326
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115
1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol
CID 6943186
(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 87439428
(2S)-2-(5-methylhex-4-enyl)oxirane
CID 102089561
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
2-methyl-N-(3-methylbut-2-enyl)thiolan-3-amine
CID 103529246
3-[(6-methylhept-5-en-2-ylamino)methyl]cyclohexan-1-ol
CID 75428345
N-(6-methylhept-5-en-2-yl)thian-3-amine
CID 115726564

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane?
The IUPAC name of 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane (CID 129082825) is 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane.
What is the SMILES notation for 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane?
The canonical SMILES for 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane is CC(C)=CCCC1SCCC1C(C)C.
What is the InChIKey of 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane?
The InChIKey is XUMLJBOOTXRAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-10(2)6-5-7-13-12(11(3)4)8-9-14-13/h6,11-13H,5,7-9H2,1-4H3.
What are the key properties of 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane?
2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane has a molecular weight of 212.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-3-enyl)-3-propan-2-ylthiolane is sourced from PubChem (CID 129082825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).