(4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane

C17H26S — CID 6428490

IUPAC(4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane
SMILESCCC/C=C1\C2CC3CC1SC(C2)/C3=C/CCC
InChIInChI=1S/C17H26S/c1-3-5-7-14-12-9-13-11-16(14)18-17(10-12)15(13)8-6-4-2/h7-8,12-13,16-17H,3-6,9-11H2,1-2H3/b14-7+,15-8+
InChIKeyOSTAESXMEDMFTD-IROCBMIISA-N
MW262.46 g/mol
LogP5.35
Rot. Bonds4

About (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane

(4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane (PubChem CID 6428490) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name(4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane
PubChem CID6428490
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name(4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane
SMILESCCC/C=C1\C2CC3CC1SC(C2)/C3=C/CCC
InChIInChI=1S/C17H26S/c1-3-5-7-14-12-9-13-11-16(14)18-17(10-12)15(13)8-6-4-2/h7-8,12-13,16-17H,3-6,9-11H2,1-2H3/b14-7+,15-8+
InChIKeyOSTAESXMEDMFTD-IROCBMIISA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,8-Diethylidene-2-thiaadamantane
CID 6428492
4,8-Dipropylidene-2-thiaadamantane
CID 6428495
4-Ethylidene-2-thiaadamantane
CID 6428496
4,8-Dimethylene-2-thiaadamantane
CID 6428497
4-Methylene-2-thiaadamantane
CID 6428498
6-[4-(4-methylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-thiopyran
CID 21363207
5-Cyclohexyl-3-ethyl-2,3,5a,6,7,8,9,9a-octahydro-1-benzothiepine
CID 140436923
2-Butyl-4-cyclohexyl-2-ethyl-4a,5,6,7,8,8a-hexahydrothiochromene
CID 140477368
1-[(E)-1-cyclohexylprop-1-enyl]-2-methylsulfanylcyclohexane
CID 140477370
3-[Cyclohexyl(cyclohexylsulfanyl)methyl]-6-methylcyclohexene
CID 163477720
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane
CID 164584830
(4Z,8Z)-4,8-di(ethylidene)-2-thiatricyclo[3.3.1.13,7]decane
CID 20837750

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane?
The IUPAC name of (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane (CID 6428490) is (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane?
The canonical SMILES for (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane is CCC/C=C1\C2CC3CC1SC(C2)/C3=C/CCC.
What is the InChIKey of (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane?
The InChIKey is OSTAESXMEDMFTD-IROCBMIISA-N. The full InChI is InChI=1S/C17H26S/c1-3-5-7-14-12-9-13-11-16(14)18-17(10-12)15(13)8-6-4-2/h7-8,12-13,16-17H,3-6,9-11H2,1-2H3/b14-7+,15-8+.
What are the key properties of (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane?
(4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane has a molecular weight of 262.46 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-4,8-di(butylidene)-2-thiatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 6428490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).