N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine

C13H21NOS — CID 157325507

IUPACN-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine
SMILESC=S(=O)(c1ccc(C(C)(C)C)cc1)N(C)C
InChIInChI=1S/C13H21NOS/c1-13(2,3)11-7-9-12(10-8-11)16(6,15)14(4)5/h7-10H,6H2,1-5H3
InChIKeyYOKDNKQPOMWJJX-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.54
Rot. Bonds2

About N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine

N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine (PubChem CID 157325507) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine
PubChem CID157325507
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine
SMILESC=S(=O)(c1ccc(C(C)(C)C)cc1)N(C)C
InChIInChI=1S/C13H21NOS/c1-13(2,3)11-7-9-12(10-8-11)16(6,15)14(4)5/h7-10H,6H2,1-5H3
InChIKeyYOKDNKQPOMWJJX-UHFFFAOYSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
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 N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine (CID 157325507) is N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine is C=S(=O)(c1ccc(C(C)(C)C)cc1)N(C)C.
What is the InChIKey of N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine?
The InChIKey is YOKDNKQPOMWJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,3)11-7-9-12(10-8-11)16(6,15)14(4)5/h7-10H,6H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine?
N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine has a molecular weight of 239.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine is sourced from PubChem (CID 157325507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).