5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane

C15H26S — CID 59574287

IUPAC5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane
SMILESCC(C)(C)CCC12CC3CC(C1)SC(C3)C2
InChIInChI=1S/C15H26S/c1-14(2,3)4-5-15-8-11-6-12(9-15)16-13(7-11)10-15/h11-13H,4-10H2,1-3H3
InChIKeyZDWSWYGMRXVNCK-UHFFFAOYSA-N
MW238.44 g/mol
LogP4.88
Rot. Bonds2

About 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane

5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane (PubChem CID 59574287) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane
PubChem CID59574287
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane
SMILESCC(C)(C)CCC12CC3CC(C1)SC(C3)C2
InChIInChI=1S/C15H26S/c1-14(2,3)4-5-15-8-11-6-12(9-15)16-13(7-11)10-15/h11-13H,4-10H2,1-3H3
InChIKeyZDWSWYGMRXVNCK-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane?
The IUPAC name of 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane (CID 59574287) is 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane is CC(C)(C)CCC12CC3CC(C1)SC(C3)C2.
What is the InChIKey of 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane?
The InChIKey is ZDWSWYGMRXVNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S/c1-14(2,3)4-5-15-8-11-6-12(9-15)16-13(7-11)10-15/h11-13H,4-10H2,1-3H3.
What are the key properties of 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane?
5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane has a molecular weight of 238.44 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutyl)-2-thiatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 59574287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).