(2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile

C10H17NS2 — CID 57218019

IUPAC(2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile
SMILESCC(C)(C)C1CCS[C@@](C)(C#N)S1
InChIInChI=1S/C10H17NS2/c1-9(2,3)8-5-6-12-10(4,7-11)13-8/h8H,5-6H2,1-4H3/t8?,10-/m1/s1
InChIKeyQJIFYTKIYWSQDP-LHIURRSHSA-N
MW215.39 g/mol
LogP3.51
Rot. Bonds

About (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile

(2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile (PubChem CID 57218019) has the molecular formula C10H17NS2 and a molecular weight of 215.39 g/mol. Its IUPAC name is (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile.

Molecular Properties

Compound Name(2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile
PubChem CID57218019
Molecular FormulaC10H17NS2
Molecular Weight215.39 g/mol
Exact Mass215.08
IUPAC Name(2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile
SMILESCC(C)(C)C1CCS[C@@](C)(C#N)S1
InChIInChI=1S/C10H17NS2/c1-9(2,3)8-5-6-12-10(4,7-11)13-8/h8H,5-6H2,1-4H3/t8?,10-/m1/s1
InChIKeyQJIFYTKIYWSQDP-LHIURRSHSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile?
The IUPAC name of (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile (CID 57218019) is (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile.
What is the SMILES notation for (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile?
The canonical SMILES for (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile is CC(C)(C)C1CCS[C@@](C)(C#N)S1.
What is the InChIKey of (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile?
The InChIKey is QJIFYTKIYWSQDP-LHIURRSHSA-N. The full InChI is InChI=1S/C10H17NS2/c1-9(2,3)8-5-6-12-10(4,7-11)13-8/h8H,5-6H2,1-4H3/t8?,10-/m1/s1.
What are the key properties of (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile?
(2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile has a molecular weight of 215.39 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-tert-butyl-2-methyl-1,3-dithiane-2-carbonitrile is sourced from PubChem (CID 57218019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).