3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen

C12H19NO2S — CID 159516750

IUPAC3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen
SMILESCSN(C)c1cccc(C(C)(C)C)c1.O=O
InChIInChI=1S/C12H19NS.O2/c1-12(2,3)10-7-6-8-11(9-10)13(4)14-5;1-2/h6-9H,1-5H3;
InChIKeyMBHHOZLOFGKZRO-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.77
Rot. Bonds2

About 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen

3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen (PubChem CID 159516750) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen.

Molecular Properties

Compound Name3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen
PubChem CID159516750
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen
SMILESCSN(C)c1cccc(C(C)(C)C)c1.O=O
InChIInChI=1S/C12H19NS.O2/c1-12(2,3)10-7-6-8-11(9-10)13(4)14-5;1-2/h6-9H,1-5H3;
InChIKeyMBHHOZLOFGKZRO-UHFFFAOYSA-N
XLogP3.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 122463724
magnesium;1,3-ditert-butylbenzene;dibromide
CID 174717429
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CID 176854873
N-ethyl-N-methyl-3-(trifluoromethyl)aniline;propane
CID 144923276
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
3-(1,1-diphenylethyl)-N,N-dimethylaniline
CID 91281199
1-tert-butyl-3-ethylsulfinylbenzene
CID 13237369
bis(3-tert-butylphenyl)methanediamine
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1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen?
The IUPAC name of 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen (CID 159516750) is 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen.
What is the SMILES notation for 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen?
The canonical SMILES for 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen is CSN(C)c1cccc(C(C)(C)C)c1.O=O.
What is the InChIKey of 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen?
The InChIKey is MBHHOZLOFGKZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS.O2/c1-12(2,3)10-7-6-8-11(9-10)13(4)14-5;1-2/h6-9H,1-5H3;.
What are the key properties of 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen?
3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen has a molecular weight of 241.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-methyl-N-methylsulfanylaniline;molecular oxygen is sourced from PubChem (CID 159516750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).