N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline

C12H19NS3 — CID 24976309

IUPACN,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline
SMILESCSC(SC)(SC)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H19NS3/c1-13(2)11-8-6-10(7-9-11)12(14-3,15-4)16-5/h6-9H,1-5H3
InChIKeyMHTOSQKJJBRNSM-UHFFFAOYSA-N
MW273.49 g/mol
LogP3.95
Rot. Bonds5

About N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline

N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline (PubChem CID 24976309) has the molecular formula C12H19NS3 and a molecular weight of 273.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline
PubChem CID24976309
Molecular FormulaC12H19NS3
Molecular Weight273.49 g/mol
Exact Mass273.07
IUPAC NameN,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline
SMILESCSC(SC)(SC)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H19NS3/c1-13(2)11-8-6-10(7-9-11)12(14-3,15-4)16-5/h6-9H,1-5H3
InChIKeyMHTOSQKJJBRNSM-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline (CID 24976309) is N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline is CSC(SC)(SC)c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline?
The InChIKey is MHTOSQKJJBRNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS3/c1-13(2)11-8-6-10(7-9-11)12(14-3,15-4)16-5/h6-9H,1-5H3.
What are the key properties of N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline?
N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline has a molecular weight of 273.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[tris(methylsulfanyl)methyl]aniline is sourced from PubChem (CID 24976309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).