3-(2-aminophenyl)-3-methylbutane-2-thiol

C11H17NS — CID 115020412

IUPAC3-(2-aminophenyl)-3-methylbutane-2-thiol
SMILESCC(S)C(C)(C)c1ccccc1N
InChIInChI=1S/C11H17NS/c1-8(13)11(2,3)9-6-4-5-7-10(9)12/h4-8,13H,12H2,1-3H3
InChIKeyPNVMSBGSNVNOCB-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.86
Rot. Bonds2

About 3-(2-aminophenyl)-3-methylbutane-2-thiol

3-(2-aminophenyl)-3-methylbutane-2-thiol (PubChem CID 115020412) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 3-(2-aminophenyl)-3-methylbutane-2-thiol.

Molecular Properties

Compound Name3-(2-aminophenyl)-3-methylbutane-2-thiol
PubChem CID115020412
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name3-(2-aminophenyl)-3-methylbutane-2-thiol
SMILESCC(S)C(C)(C)c1ccccc1N
InChIInChI=1S/C11H17NS/c1-8(13)11(2,3)9-6-4-5-7-10(9)12/h4-8,13H,12H2,1-3H3
InChIKeyPNVMSBGSNVNOCB-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylaniline
CID 159041627
2-[2-[4-[2-(2-aminophenyl)propan-2-yl]phenyl]propan-2-yl]aniline
CID 18997970
2-[2-(2-aminophenyl)butan-2-yl]aniline
CID 139712406
(2R,3R)-2-(2-aminophenyl)-3-methylpent-4-en-2-ol
CID 14939216
2-(2,4,4-trimethylpentan-2-yl)aniline
CID 67789986
2-(2-aminophenyl)-2-methylpropanenitrile
CID 59934957
(1R)-1-(2-aminophenyl)-1-phenylethanol
CID 92860842
3-tert-butyl-2-propan-2-ylaniline
CID 59734465
2-(2-nitropropan-2-yl)aniline
CID 88732473
1-(2-aminophenyl)ethane-1,1-disulfonic acid
CID 87755630
1-(2,3-diaminophenyl)ethanethiol
CID 141372942
1-(2-aminophenyl)propane-1,1-diol
CID 67410259

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-3-methylbutane-2-thiol?
The IUPAC name of 3-(2-aminophenyl)-3-methylbutane-2-thiol (CID 115020412) is 3-(2-aminophenyl)-3-methylbutane-2-thiol.
What is the SMILES notation for 3-(2-aminophenyl)-3-methylbutane-2-thiol?
The canonical SMILES for 3-(2-aminophenyl)-3-methylbutane-2-thiol is CC(S)C(C)(C)c1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)-3-methylbutane-2-thiol?
The InChIKey is PNVMSBGSNVNOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-8(13)11(2,3)9-6-4-5-7-10(9)12/h4-8,13H,12H2,1-3H3.
What are the key properties of 3-(2-aminophenyl)-3-methylbutane-2-thiol?
3-(2-aminophenyl)-3-methylbutane-2-thiol has a molecular weight of 195.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-3-methylbutane-2-thiol is sourced from PubChem (CID 115020412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).