tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride

C8H18ClNS — CID 86741048

IUPACtert-butylsulfanylmethyl(prop-2-enyl)azanium chloride
SMILESC=CC[NH2+]CSC(C)(C)C.[Cl-]
InChIInChI=1S/C8H17NS.ClH/c1-5-6-9-7-10-8(2,3)4;/h5,9H,1,6-7H2,2-4H3;1H
InChIKeyFJTZNRRULTZHKJ-UHFFFAOYSA-N
MW195.76 g/mol
LogP-1.77
Rot. Bonds4

About tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride

tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride (PubChem CID 86741048) has the molecular formula C8H18ClNS and a molecular weight of 195.76 g/mol. Its IUPAC name is tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Nametert-butylsulfanylmethyl(prop-2-enyl)azanium chloride
PubChem CID86741048
Molecular FormulaC8H18ClNS
Molecular Weight195.76 g/mol
Exact Mass195.08
IUPAC Nametert-butylsulfanylmethyl(prop-2-enyl)azanium chloride
SMILESC=CC[NH2+]CSC(C)(C)C.[Cl-]
InChIInChI=1S/C8H17NS.ClH/c1-5-6-9-7-10-8(2,3)4;/h5,9H,1,6-7H2,2-4H3;1H
InChIKeyFJTZNRRULTZHKJ-UHFFFAOYSA-N
XLogP-1.77
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.76
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride?
The IUPAC name of tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride (CID 86741048) is tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride.
What is the SMILES notation for tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride?
The canonical SMILES for tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride is C=CC[NH2+]CSC(C)(C)C.[Cl-].
What is the InChIKey of tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride?
The InChIKey is FJTZNRRULTZHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS.ClH/c1-5-6-9-7-10-8(2,3)4;/h5,9H,1,6-7H2,2-4H3;1H.
What are the key properties of tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride?
tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride has a molecular weight of 195.76 g/mol, XLogP of -1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethyl(prop-2-enyl)azanium chloride is sourced from PubChem (CID 86741048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).