3-(1-amino-2-cyclopropylethyl)benzenethiol

C11H15NS — CID 55297793

IUPAC3-(1-amino-2-cyclopropylethyl)benzenethiol
SMILESNC(CC1CC1)c1cccc(S)c1
InChIInChI=1S/C11H15NS/c12-11(6-8-4-5-8)9-2-1-3-10(13)7-9/h1-3,7-8,11,13H,4-6,12H2
InChIKeyAXKITXGNYYNNHZ-UHFFFAOYSA-N
MW193.32 g/mol
LogP2.78
Rot. Bonds3

About 3-(1-amino-2-cyclopropylethyl)benzenethiol

3-(1-amino-2-cyclopropylethyl)benzenethiol (PubChem CID 55297793) has the molecular formula C11H15NS and a molecular weight of 193.32 g/mol. Its IUPAC name is 3-(1-amino-2-cyclopropylethyl)benzenethiol.

Molecular Properties

Compound Name3-(1-amino-2-cyclopropylethyl)benzenethiol
PubChem CID55297793
Molecular FormulaC11H15NS
Molecular Weight193.32 g/mol
Exact Mass193.09
IUPAC Name3-(1-amino-2-cyclopropylethyl)benzenethiol
SMILESNC(CC1CC1)c1cccc(S)c1
InChIInChI=1S/C11H15NS/c12-11(6-8-4-5-8)9-2-1-3-10(13)7-9/h1-3,7-8,11,13H,4-6,12H2
InChIKeyAXKITXGNYYNNHZ-UHFFFAOYSA-N
XLogP2.78
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-amino-2-cyclopropylethyl]phenol;hydrochloride
CID 171218055
[3-(1-amino-2-cyclopropylethyl)phenyl]methanol
CID 55297629
2-cyclopropyl-1-(3-methoxyphenyl)ethanamine
CID 55295548
(1R)-2-cyclopropyl-1-(3-phenoxyphenyl)ethanamine
CID 171200529
3-[(1R)-1-amino-2-cyclopropylethyl]benzonitrile;hydrochloride
CID 171201432
(1S)-2-cyclopropyl-1-(3-phenoxyphenyl)ethanamine;hydrochloride
CID 171220070
2-cycloheptyl-1-(3-propylphenyl)ethanamine
CID 105050523
2-(1-amino-2-cyclopropylethyl)benzene-1,3-diol
CID 130061799
(1R)-2-cyclopropyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 171211270
3-amino-3-(3-sulfanylphenyl)propanenitrile
CID 55295532
(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile
CID 130631108
1-(3-bromophenyl)-2-piperidin-4-ylethanamine
CID 116936511

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-cyclopropylethyl)benzenethiol?
The IUPAC name of 3-(1-amino-2-cyclopropylethyl)benzenethiol (CID 55297793) is 3-(1-amino-2-cyclopropylethyl)benzenethiol.
What is the SMILES notation for 3-(1-amino-2-cyclopropylethyl)benzenethiol?
The canonical SMILES for 3-(1-amino-2-cyclopropylethyl)benzenethiol is NC(CC1CC1)c1cccc(S)c1.
What is the InChIKey of 3-(1-amino-2-cyclopropylethyl)benzenethiol?
The InChIKey is AXKITXGNYYNNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c12-11(6-8-4-5-8)9-2-1-3-10(13)7-9/h1-3,7-8,11,13H,4-6,12H2.
What are the key properties of 3-(1-amino-2-cyclopropylethyl)benzenethiol?
3-(1-amino-2-cyclopropylethyl)benzenethiol has a molecular weight of 193.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-cyclopropylethyl)benzenethiol is sourced from PubChem (CID 55297793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).