3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol

C10H12F3NOS — CID 79147662

IUPAC3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(SCC(O)C(F)(F)F)ccc1N
InChIInChI=1S/C10H12F3NOS/c1-6-4-7(2-3-8(6)14)16-5-9(15)10(11,12)13/h2-4,9,15H,5,14H2,1H3
InChIKeyRBFHETIXKVXKSP-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.59
Rot. Bonds3

About 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol

3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol (PubChem CID 79147662) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
PubChem CID79147662
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(SCC(O)C(F)(F)F)ccc1N
InChIInChI=1S/C10H12F3NOS/c1-6-4-7(2-3-8(6)14)16-5-9(15)10(11,12)13/h2-4,9,15H,5,14H2,1H3
InChIKeyRBFHETIXKVXKSP-UHFFFAOYSA-N
XLogP2.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
CID 81091832
3-[3-(aminomethyl)phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol
CID 66354542
4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
CID 12994030
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629545
4-but-2-ynylsulfanyl-2-methylaniline
CID 79148728
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
2-(4-amino-3-methylphenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 79148103
1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopentan-1-ol
CID 79148826
3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 114092974
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol (CID 79147662) is 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol is Cc1cc(SCC(O)C(F)(F)F)ccc1N.
What is the InChIKey of 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is RBFHETIXKVXKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-6-4-7(2-3-8(6)14)16-5-9(15)10(11,12)13/h2-4,9,15H,5,14H2,1H3.
What are the key properties of 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 251.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 79147662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).