4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane

C17H30S — CID 6428489

IUPAC4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane
SMILESCCCCC1C2CC3CC1SC(C2)C3CCCC
InChIInChI=1S/C17H30S/c1-3-5-7-14-12-9-13-11-16(14)18-17(10-12)15(13)8-6-4-2/h12-17H,3-11H2,1-2H3
InChIKeyURKLLDGPLCCAFG-UHFFFAOYSA-N
MW266.49 g/mol
LogP5.51
Rot. Bonds6

About 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane

4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane (PubChem CID 6428489) has the molecular formula C17H30S and a molecular weight of 266.49 g/mol. Its IUPAC name is 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane
PubChem CID6428489
Molecular FormulaC17H30S
Molecular Weight266.49 g/mol
Exact Mass266.21
IUPAC Name4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane
SMILESCCCCC1C2CC3CC1SC(C2)C3CCCC
InChIInChI=1S/C17H30S/c1-3-5-7-14-12-9-13-11-16(14)18-17(10-12)15(13)8-6-4-2/h12-17H,3-11H2,1-2H3
InChIKeyURKLLDGPLCCAFG-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methyl-2 thiaadamantane
CID 74407407
1,5-Dimethyl-2-thiaadamantane
CID 129773363
(+)-1,5,5-Trimethyl-2-thiabicyclo[2.2.2]octane
CID 86846
4-Methyl-2-thiaadamantane
CID 6427691
4,8-Diethyl-2-thiaadamantane
CID 6428491
4,8-Dimethyl-2-thiaadamantane
CID 6428493
4,8-Dipropyl-2-thiaadamantane
CID 6428494
4,8-Dimethyl-11-propan-2-yl-1-thiaspiro[5.5]undecane
CID 20583873
3,4,8-Trimethyl-11-propan-2-yl-1-thiaspiro[5.5]undecane
CID 20583875
5-(3,3-Dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane
CID 59574287
5-Propyl-2-thiatricyclo[3.3.1.13,7]decane
CID 89563033
Dicyclohexyl-(2,3,4,5,6-pentamethylcyclohexyl)sulfanium
CID 145785635

Frequently Asked Questions

What is the IUPAC name of 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane?
The IUPAC name of 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane (CID 6428489) is 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane is CCCCC1C2CC3CC1SC(C2)C3CCCC.
What is the InChIKey of 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane?
The InChIKey is URKLLDGPLCCAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30S/c1-3-5-7-14-12-9-13-11-16(14)18-17(10-12)15(13)8-6-4-2/h12-17H,3-11H2,1-2H3.
What are the key properties of 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane?
4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane has a molecular weight of 266.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dibutyl-2-thiatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 6428489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).