oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium

C18H29NOS — CID 4079261

IUPACoxo-sulfido-(2,4,6-tritert-butylphenyl)azanium
SMILESCC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[S-])c(C(C)(C)C)c1
InChIInChI=1S/C18H29NOS/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKeyNJYGNXSSLYFCOV-UHFFFAOYSA-N
MW307.50 g/mol
LogP5.45
Rot. Bonds1

About oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium

oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium (PubChem CID 4079261) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium.

Molecular Properties

Compound Nameoxo-sulfido-(2,4,6-tritert-butylphenyl)azanium
PubChem CID4079261
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Nameoxo-sulfido-(2,4,6-tritert-butylphenyl)azanium
SMILESCC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[S-])c(C(C)(C)C)c1
InChIInChI=1S/C18H29NOS/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKeyNJYGNXSSLYFCOV-UHFFFAOYSA-N
XLogP5.45
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.50
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,5-tetratert-butylbenzene
CID 18679123
benzene;carbon monoxide;(2,4,6-tritert-butylphenyl)phosphanylideneosmium
CID 134984450
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 11003156
dihydroxy-(2,4,6-tritert-butylphenyl)peroxysilane
CID 162081075
ditert-butyl-(2,4,6-tritert-butylphenyl)borane
CID 164988762
CID 15962849
CID 15962849
(2,4,6-tritert-butylphenyl)phosphinite
CID 101376141
(2,4,6-tritert-butylphenyl)-(trimethylsilylmethylidene)phosphane
CID 12776595
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
(2-tert-Butoxy-4,6-di-tert-butylphenyl)oxidanyl
CID 165356532

Frequently Asked Questions

What is the IUPAC name of oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium?
The IUPAC name of oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium (CID 4079261) is oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium.
What is the SMILES notation for oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium?
The canonical SMILES for oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium is CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[S-])c(C(C)(C)C)c1.
What is the InChIKey of oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium?
The InChIKey is NJYGNXSSLYFCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3.
What are the key properties of oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium?
oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium has a molecular weight of 307.50 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-sulfido-(2,4,6-tritert-butylphenyl)azanium is sourced from PubChem (CID 4079261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).