5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane

C14H26S2 — CID 22421093

IUPAC5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane
SMILESCC1(CCC2SCC(C(C)(C)C)CS2)CC1
InChIInChI=1S/C14H26S2/c1-13(2,3)11-9-15-12(16-10-11)5-6-14(4)7-8-14/h11-12H,5-10H2,1-4H3
InChIKeyGXBNVXUEMNMZCG-UHFFFAOYSA-N
MW258.50 g/mol
LogP5.04
Rot. Bonds3

About 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane

5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane (PubChem CID 22421093) has the molecular formula C14H26S2 and a molecular weight of 258.50 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane.

Molecular Properties

Compound Name5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane
PubChem CID22421093
Molecular FormulaC14H26S2
Molecular Weight258.50 g/mol
Exact Mass258.15
IUPAC Name5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane
SMILESCC1(CCC2SCC(C(C)(C)C)CS2)CC1
InChIInChI=1S/C14H26S2/c1-13(2,3)11-9-15-12(16-10-11)5-6-14(4)7-8-14/h11-12H,5-10H2,1-4H3
InChIKeyGXBNVXUEMNMZCG-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane?
The IUPAC name of 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane (CID 22421093) is 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane.
What is the SMILES notation for 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane?
The canonical SMILES for 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane is CC1(CCC2SCC(C(C)(C)C)CS2)CC1.
What is the InChIKey of 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane?
The InChIKey is GXBNVXUEMNMZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S2/c1-13(2,3)11-9-15-12(16-10-11)5-6-14(4)7-8-14/h11-12H,5-10H2,1-4H3.
What are the key properties of 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane?
5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane has a molecular weight of 258.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-(1-methylcyclopropyl)ethyl]-1,3-dithiane is sourced from PubChem (CID 22421093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).