(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide

C8H10BF3NS- — CID 79140677

IUPAC(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide
SMILESCc1c(N)cccc1SC[B-](F)(F)F
InChIInChI=1S/C8H10BF3NS/c1-6-7(13)3-2-4-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3/q-1
InChIKeyDXOBQRJDJDUVNI-UHFFFAOYSA-N
MW220.05 g/mol
LogP3.06
Rot. Bonds3

About (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide

(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide (PubChem CID 79140677) has the molecular formula C8H10BF3NS- and a molecular weight of 220.05 g/mol. Its IUPAC name is (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide
PubChem CID79140677
Molecular FormulaC8H10BF3NS-
Molecular Weight220.05 g/mol
Exact Mass220.06
IUPAC Name(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide
SMILESCc1c(N)cccc1SC[B-](F)(F)F
InChIInChI=1S/C8H10BF3NS/c1-6-7(13)3-2-4-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3/q-1
InChIKeyDXOBQRJDJDUVNI-UHFFFAOYSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
3-but-2-ynylsulfanyl-2-methylaniline
CID 79144504
2-methyl-3-methylsulfanylaniline
CID 18408360
3-dodecylsulfanyl-2-methylaniline
CID 79128711
3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 112652428
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854
3-[2-(ethylamino)ethylsulfanyl]-2-methylaniline
CID 79144114
4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol
CID 79355067
3-(2-fluorophenyl)sulfanyl-2-methylaniline
CID 63063967
3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 103038237
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 112650543

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide?
The IUPAC name of (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide (CID 79140677) is (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide.
What is the SMILES notation for (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide?
The canonical SMILES for (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide is Cc1c(N)cccc1SC[B-](F)(F)F.
What is the InChIKey of (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide?
The InChIKey is DXOBQRJDJDUVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BF3NS/c1-6-7(13)3-2-4-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3/q-1.
What are the key properties of (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide?
(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide has a molecular weight of 220.05 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide is sourced from PubChem (CID 79140677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).