4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol

C11H15NS — CID 170478024

IUPAC4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol
SMILESNCc1ccccc1C=CCCS
InChIInChI=1S/C11H15NS/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-3,5-7,13H,4,8-9,12H2
InChIKeyRJFJGLMBLKYHPM-UHFFFAOYSA-N
MW193.31 g/mol
LogP2.48
Rot. Bonds4

About 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol

4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol (PubChem CID 170478024) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol
PubChem CID170478024
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol
SMILESNCc1ccccc1C=CCCS
InChIInChI=1S/C11H15NS/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-3,5-7,13H,4,8-9,12H2
InChIKeyRJFJGLMBLKYHPM-UHFFFAOYSA-N
XLogP2.48
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.48
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

4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol
CID 170479363
4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol
CID 170478306
2-(4-sulfanylbut-1-enyl)phenol
CID 170477733
2-(4-sulfanylbut-1-enyl)benzenethiol
CID 170477712
4-[2-(aminomethyl)phenyl]but-3-enenitrile
CID 170799386
4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine
CID 170487431
4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
CID 170478004
4-(2,3-dichlorophenyl)but-3-ene-1-thiol
CID 170477864
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319
(E)-3-[2-(2-methylpropyl)phenyl]prop-2-en-1-amine
CID 118428912
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-amine
CID 117282065

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol (CID 170478024) is 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol is NCc1ccccc1C=CCCS.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol?
The InChIKey is RJFJGLMBLKYHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-3,5-7,13H,4,8-9,12H2.
What are the key properties of 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol?
4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol has a molecular weight of 193.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170478024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).