2-tert-butyl-1,3-dithiane

C8H16S2 — CID 637974

IUPAC2-tert-butyl-1,3-dithiane
SMILESCC(C)(C)C1SCCCS1
InChIInChI=1S/C8H16S2/c1-8(2,3)7-9-5-4-6-10-7/h7H,4-6H2,1-3H3
InChIKeyHDAJEWAEOHZUKQ-UHFFFAOYSA-N
MW176.35 g/mol
LogP3.23
Rot. Bonds

About 2-tert-butyl-1,3-dithiane

2-tert-butyl-1,3-dithiane (PubChem CID 637974) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dithiane.

Molecular Properties

Compound Name2-tert-butyl-1,3-dithiane
PubChem CID637974
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name2-tert-butyl-1,3-dithiane
SMILESCC(C)(C)C1SCCCS1
InChIInChI=1S/C8H16S2/c1-8(2,3)7-9-5-4-6-10-7/h7H,4-6H2,1-3H3
InChIKeyHDAJEWAEOHZUKQ-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dithiane?
The IUPAC name of 2-tert-butyl-1,3-dithiane (CID 637974) is 2-tert-butyl-1,3-dithiane.
What is the SMILES notation for 2-tert-butyl-1,3-dithiane?
The canonical SMILES for 2-tert-butyl-1,3-dithiane is CC(C)(C)C1SCCCS1.
What is the InChIKey of 2-tert-butyl-1,3-dithiane?
The InChIKey is HDAJEWAEOHZUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-8(2,3)7-9-5-4-6-10-7/h7H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-1,3-dithiane?
2-tert-butyl-1,3-dithiane has a molecular weight of 176.35 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dithiane is sourced from PubChem (CID 637974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).