[(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium

C8H17N2S+ — CID 135028302

IUPAC[(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium
SMILESCN1C(=S)[C@@H]([NH3+])[C@@H]1C(C)(C)C
InChIInChI=1S/C8H16N2S/c1-8(2,3)6-5(9)7(11)10(6)4/h5-6H,9H2,1-4H3/p+1/t5-,6+/m0/s1
InChIKeyLDQXSSXWWDRUFS-NTSWFWBYSA-O
MW173.30 g/mol
LogP0.28
Rot. Bonds

About [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium

[(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium (PubChem CID 135028302) has the molecular formula C8H17N2S+ and a molecular weight of 173.30 g/mol. Its IUPAC name is [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium
PubChem CID135028302
Molecular FormulaC8H17N2S+
Molecular Weight173.30 g/mol
Exact Mass173.11
IUPAC Name[(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium
SMILESCN1C(=S)[C@@H]([NH3+])[C@@H]1C(C)(C)C
InChIInChI=1S/C8H16N2S/c1-8(2,3)6-5(9)7(11)10(6)4/h5-6H,9H2,1-4H3/p+1/t5-,6+/m0/s1
InChIKeyLDQXSSXWWDRUFS-NTSWFWBYSA-O
XLogP0.28
TPSA30.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium?
The IUPAC name of [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium (CID 135028302) is [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium.
What is the SMILES notation for [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium?
The canonical SMILES for [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium is CN1C(=S)[C@@H]([NH3+])[C@@H]1C(C)(C)C.
What is the InChIKey of [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium?
The InChIKey is LDQXSSXWWDRUFS-NTSWFWBYSA-O. The full InChI is InChI=1S/C8H16N2S/c1-8(2,3)6-5(9)7(11)10(6)4/h5-6H,9H2,1-4H3/p+1/t5-,6+/m0/s1.
What are the key properties of [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium?
[(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium has a molecular weight of 173.30 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-tert-butyl-1-methyl-4-sulfanylideneazetidin-3-yl]azanium is sourced from PubChem (CID 135028302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).