2-tert-butyl-3-propan-2-yl-1,4-dithiepane

C12H24S2 — CID 170289624

IUPAC2-tert-butyl-3-propan-2-yl-1,4-dithiepane
SMILESCC(C)C1SCCCSC1C(C)(C)C
InChIInChI=1S/C12H24S2/c1-9(2)10-11(12(3,4)5)14-8-6-7-13-10/h9-11H,6-8H2,1-5H3
InChIKeyFZFOSIUVIAQNLP-UHFFFAOYSA-N
MW232.46 g/mol
LogP4.30
Rot. Bonds1

About 2-tert-butyl-3-propan-2-yl-1,4-dithiepane

2-tert-butyl-3-propan-2-yl-1,4-dithiepane (PubChem CID 170289624) has the molecular formula C12H24S2 and a molecular weight of 232.46 g/mol. Its IUPAC name is 2-tert-butyl-3-propan-2-yl-1,4-dithiepane.

Molecular Properties

Compound Name2-tert-butyl-3-propan-2-yl-1,4-dithiepane
PubChem CID170289624
Molecular FormulaC12H24S2
Molecular Weight232.46 g/mol
Exact Mass232.13
IUPAC Name2-tert-butyl-3-propan-2-yl-1,4-dithiepane
SMILESCC(C)C1SCCCSC1C(C)(C)C
InChIInChI=1S/C12H24S2/c1-9(2)10-11(12(3,4)5)14-8-6-7-13-10/h9-11H,6-8H2,1-5H3
InChIKeyFZFOSIUVIAQNLP-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-propan-2-yl-1,4-dithiepane?
The IUPAC name of 2-tert-butyl-3-propan-2-yl-1,4-dithiepane (CID 170289624) is 2-tert-butyl-3-propan-2-yl-1,4-dithiepane.
What is the SMILES notation for 2-tert-butyl-3-propan-2-yl-1,4-dithiepane?
The canonical SMILES for 2-tert-butyl-3-propan-2-yl-1,4-dithiepane is CC(C)C1SCCCSC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-propan-2-yl-1,4-dithiepane?
The InChIKey is FZFOSIUVIAQNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S2/c1-9(2)10-11(12(3,4)5)14-8-6-7-13-10/h9-11H,6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-3-propan-2-yl-1,4-dithiepane?
2-tert-butyl-3-propan-2-yl-1,4-dithiepane has a molecular weight of 232.46 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-propan-2-yl-1,4-dithiepane is sourced from PubChem (CID 170289624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).