tert-butyl-hydroxy-(propan-2-ylamino)sulfanium

C7H18NOS+ — CID 163645691

IUPACtert-butyl-hydroxy-(propan-2-ylamino)sulfanium
SMILESCC(C)N[S+](O)C(C)(C)C
InChIInChI=1S/C7H18NOS/c1-6(2)8-10(9)7(3,4)5/h6,8-9H,1-5H3/q+1
InChIKeyIIAHXJNDDDLQQH-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl-hydroxy-(propan-2-ylamino)sulfanium

tert-butyl-hydroxy-(propan-2-ylamino)sulfanium (PubChem CID 163645691) has the molecular formula C7H18NOS+ and a molecular weight of 164.29 g/mol. Its IUPAC name is tert-butyl-hydroxy-(propan-2-ylamino)sulfanium.

Molecular Properties

Compound Nametert-butyl-hydroxy-(propan-2-ylamino)sulfanium
PubChem CID163645691
Molecular FormulaC7H18NOS+
Molecular Weight164.29 g/mol
Exact Mass164.11
IUPAC Nametert-butyl-hydroxy-(propan-2-ylamino)sulfanium
SMILESCC(C)N[S+](O)C(C)(C)C
InChIInChI=1S/C7H18NOS/c1-6(2)8-10(9)7(3,4)5/h6,8-9H,1-5H3/q+1
InChIKeyIIAHXJNDDDLQQH-UHFFFAOYSA-N
XLogP1.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-hydroxy-(propan-2-ylamino)sulfanium?
The IUPAC name of tert-butyl-hydroxy-(propan-2-ylamino)sulfanium (CID 163645691) is tert-butyl-hydroxy-(propan-2-ylamino)sulfanium.
What is the SMILES notation for tert-butyl-hydroxy-(propan-2-ylamino)sulfanium?
The canonical SMILES for tert-butyl-hydroxy-(propan-2-ylamino)sulfanium is CC(C)N[S+](O)C(C)(C)C.
What is the InChIKey of tert-butyl-hydroxy-(propan-2-ylamino)sulfanium?
The InChIKey is IIAHXJNDDDLQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NOS/c1-6(2)8-10(9)7(3,4)5/h6,8-9H,1-5H3/q+1.
What are the key properties of tert-butyl-hydroxy-(propan-2-ylamino)sulfanium?
tert-butyl-hydroxy-(propan-2-ylamino)sulfanium has a molecular weight of 164.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-hydroxy-(propan-2-ylamino)sulfanium is sourced from PubChem (CID 163645691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).