5-tert-butyl-2-prop-1-ynyl-1,3-dithiane

C11H18S2 — CID 22421009

IUPAC5-tert-butyl-2-prop-1-ynyl-1,3-dithiane
SMILESCC#CC1SCC(C(C)(C)C)CS1
InChIInChI=1S/C11H18S2/c1-5-6-10-12-7-9(8-13-10)11(2,3)4/h9-10H,7-8H2,1-4H3
InChIKeyWBXSYCSOVAYZRN-UHFFFAOYSA-N
MW214.40 g/mol
LogP3.48
Rot. Bonds

About 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane

5-tert-butyl-2-prop-1-ynyl-1,3-dithiane (PubChem CID 22421009) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane.

Molecular Properties

Compound Name5-tert-butyl-2-prop-1-ynyl-1,3-dithiane
PubChem CID22421009
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name5-tert-butyl-2-prop-1-ynyl-1,3-dithiane
SMILESCC#CC1SCC(C(C)(C)C)CS1
InChIInChI=1S/C11H18S2/c1-5-6-10-12-7-9(8-13-10)11(2,3)4/h9-10H,7-8H2,1-4H3
InChIKeyWBXSYCSOVAYZRN-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane?
The IUPAC name of 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane (CID 22421009) is 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane.
What is the SMILES notation for 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane?
The canonical SMILES for 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane is CC#CC1SCC(C(C)(C)C)CS1.
What is the InChIKey of 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane?
The InChIKey is WBXSYCSOVAYZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-5-6-10-12-7-9(8-13-10)11(2,3)4/h9-10H,7-8H2,1-4H3.
What are the key properties of 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane?
5-tert-butyl-2-prop-1-ynyl-1,3-dithiane has a molecular weight of 214.40 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-prop-1-ynyl-1,3-dithiane is sourced from PubChem (CID 22421009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).