3-amino-4-propan-2-yloxybenzenethiol

C9H13NOS — CID 155017605

IUPAC3-amino-4-propan-2-yloxybenzenethiol
SMILESCC(C)Oc1ccc(S)cc1N
InChIInChI=1S/C9H13NOS/c1-6(2)11-9-4-3-7(12)5-8(9)10/h3-6,12H,10H2,1-2H3
InChIKeyMUOYPUHBYKGVML-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.34
Rot. Bonds2

About 3-amino-4-propan-2-yloxybenzenethiol

3-amino-4-propan-2-yloxybenzenethiol (PubChem CID 155017605) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-amino-4-propan-2-yloxybenzenethiol.

Molecular Properties

Compound Name3-amino-4-propan-2-yloxybenzenethiol
PubChem CID155017605
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name3-amino-4-propan-2-yloxybenzenethiol
SMILESCC(C)Oc1ccc(S)cc1N
InChIInChI=1S/C9H13NOS/c1-6(2)11-9-4-3-7(12)5-8(9)10/h3-6,12H,10H2,1-2H3
InChIKeyMUOYPUHBYKGVML-UHFFFAOYSA-N
XLogP2.34
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-di(propan-2-yloxy)aniline
CID 18997718
1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one
CID 82152486
3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
2-methoxy-5-propan-2-yloxyaniline
CID 10081024
2-propan-2-yloxy-5-(trifluoromethyl)aniline;hydrochloride
CID 2894791
(3-amino-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82152488
2-propan-2-yloxyaniline;hydrochloride
CID 24779669
2-propan-2-yloxy-5-(2H-tetrazol-5-yl)aniline
CID 131303852
5-(2-methoxyphenyl)-2-propan-2-yloxyaniline
CID 164512499
ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 82201633
2,4,6-tri(propan-2-yloxy)benzenethiol
CID 159688108
(3-amino-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82152491

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-propan-2-yloxybenzenethiol?
The IUPAC name of 3-amino-4-propan-2-yloxybenzenethiol (CID 155017605) is 3-amino-4-propan-2-yloxybenzenethiol.
What is the SMILES notation for 3-amino-4-propan-2-yloxybenzenethiol?
The canonical SMILES for 3-amino-4-propan-2-yloxybenzenethiol is CC(C)Oc1ccc(S)cc1N.
What is the InChIKey of 3-amino-4-propan-2-yloxybenzenethiol?
The InChIKey is MUOYPUHBYKGVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-6(2)11-9-4-3-7(12)5-8(9)10/h3-6,12H,10H2,1-2H3.
What are the key properties of 3-amino-4-propan-2-yloxybenzenethiol?
3-amino-4-propan-2-yloxybenzenethiol has a molecular weight of 183.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propan-2-yloxybenzenethiol is sourced from PubChem (CID 155017605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).