4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine

C19H31NOS — CID 143083117

IUPAC4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine
SMILESCC(C)(C)SNC1(c2cccc(C(C)(C)C)c2)CCOCC1
InChIInChI=1S/C19H31NOS/c1-17(2,3)15-8-7-9-16(14-15)19(10-12-21-13-11-19)20-22-18(4,5)6/h7-9,14,20H,10-13H2,1-6H3
InChIKeyJSQKINRKVZOELM-UHFFFAOYSA-N
MW321.53 g/mol
LogP5.03
Rot. Bonds3

About 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine

4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine (PubChem CID 143083117) has the molecular formula C19H31NOS and a molecular weight of 321.53 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine
PubChem CID143083117
Molecular FormulaC19H31NOS
Molecular Weight321.53 g/mol
Exact Mass321.21
IUPAC Name4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine
SMILESCC(C)(C)SNC1(c2cccc(C(C)(C)C)c2)CCOCC1
InChIInChI=1S/C19H31NOS/c1-17(2,3)15-8-7-9-16(14-15)19(10-12-21-13-11-19)20-22-18(4,5)6/h7-9,14,20H,10-13H2,1-6H3
InChIKeyJSQKINRKVZOELM-UHFFFAOYSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine?
The IUPAC name of 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine (CID 143083117) is 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine.
What is the SMILES notation for 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine?
The canonical SMILES for 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine is CC(C)(C)SNC1(c2cccc(C(C)(C)C)c2)CCOCC1.
What is the InChIKey of 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine?
The InChIKey is JSQKINRKVZOELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NOS/c1-17(2,3)15-8-7-9-16(14-15)19(10-12-21-13-11-19)20-22-18(4,5)6/h7-9,14,20H,10-13H2,1-6H3.
What are the key properties of 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine?
4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine has a molecular weight of 321.53 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)-N-tert-butylsulfanyloxan-4-amine is sourced from PubChem (CID 143083117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).