2-[bis(methylsulfanyl)methyl]-6-methylaniline

C10H15NS2 — CID 13465650

IUPAC2-[bis(methylsulfanyl)methyl]-6-methylaniline
SMILESCSC(SC)c1cccc(C)c1N
InChIInChI=1S/C10H15NS2/c1-7-5-4-6-8(9(7)11)10(12-2)13-3/h4-6,10H,11H2,1-3H3
InChIKeyWAYDPJOSWYNQSQ-UHFFFAOYSA-N
MW213.37 g/mol
LogP3.30
Rot. Bonds3

About 2-[bis(methylsulfanyl)methyl]-6-methylaniline

2-[bis(methylsulfanyl)methyl]-6-methylaniline (PubChem CID 13465650) has the molecular formula C10H15NS2 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methyl]-6-methylaniline.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methyl]-6-methylaniline
PubChem CID13465650
Molecular FormulaC10H15NS2
Molecular Weight213.37 g/mol
Exact Mass213.06
IUPAC Name2-[bis(methylsulfanyl)methyl]-6-methylaniline
SMILESCSC(SC)c1cccc(C)c1N
InChIInChI=1S/C10H15NS2/c1-7-5-4-6-8(9(7)11)10(12-2)13-3/h4-6,10H,11H2,1-3H3
InChIKeyWAYDPJOSWYNQSQ-UHFFFAOYSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(methylsulfanyl)methyl]-6-fluoroaniline
CID 13465654
2-methyl-6-propan-2-ylaniline
CID 162117439
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119
2-[(1S)-1-aminobutyl]-6-methylaniline
CID 131064823
1-(2-amino-3-methylphenyl)-2,2,2-trifluoroethanol
CID 105457010
2-amino-2-(2-amino-3-methylphenyl)acetic acid
CID 55282841
(2-amino-3-methylphenyl)-(4-methylphenyl)methanol
CID 105484724
1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658
(2-amino-3-methylphenyl)-(2-fluorophenyl)methanol
CID 105489339
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
3-methylbenzene-1,2-diamine
CID 162019775
dichloroiron;2,6-dimethylaniline
CID 175869472

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methyl]-6-methylaniline?
The IUPAC name of 2-[bis(methylsulfanyl)methyl]-6-methylaniline (CID 13465650) is 2-[bis(methylsulfanyl)methyl]-6-methylaniline.
What is the SMILES notation for 2-[bis(methylsulfanyl)methyl]-6-methylaniline?
The canonical SMILES for 2-[bis(methylsulfanyl)methyl]-6-methylaniline is CSC(SC)c1cccc(C)c1N.
What is the InChIKey of 2-[bis(methylsulfanyl)methyl]-6-methylaniline?
The InChIKey is WAYDPJOSWYNQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS2/c1-7-5-4-6-8(9(7)11)10(12-2)13-3/h4-6,10H,11H2,1-3H3.
What are the key properties of 2-[bis(methylsulfanyl)methyl]-6-methylaniline?
2-[bis(methylsulfanyl)methyl]-6-methylaniline has a molecular weight of 213.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methyl]-6-methylaniline is sourced from PubChem (CID 13465650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).