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

C13H19NS — CID 170478713

IUPAC4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol
SMILESCCNCc1cccc(C=CCCS)c1
InChIInChI=1S/C13H19NS/c1-2-14-11-13-8-5-7-12(10-13)6-3-4-9-15/h3,5-8,10,14-15H,2,4,9,11H2,1H3
InChIKeyQPFROFYQGMKMDD-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.13
Rot. Bonds6

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

4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol (PubChem CID 170478713) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol
PubChem CID170478713
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol
SMILESCCNCc1cccc(C=CCCS)c1
InChIInChI=1S/C13H19NS/c1-2-14-11-13-8-5-7-12(10-13)6-3-4-9-15/h3,5-8,10,14-15H,2,4,9,11H2,1H3
InChIKeyQPFROFYQGMKMDD-UHFFFAOYSA-N
XLogP3.13
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.13
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-(ethylaminomethyl)benzaldehyde
CID 90105279
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
CID 170796522
(E)-N-ethyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546326
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
4-(3-bromophenyl)but-3-ene-1-thiol
CID 170479347
4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol
CID 170478346
(E)-N-methyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546325
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
4-[3-(methylaminomethyl)phenyl]but-3-enal
CID 170481882
4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
CID 170478553
ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol (CID 170478713) is 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol is CCNCc1cccc(C=CCCS)c1.
What is the InChIKey of 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol?
The InChIKey is QPFROFYQGMKMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-2-14-11-13-8-5-7-12(10-13)6-3-4-9-15/h3,5-8,10,14-15H,2,4,9,11H2,1H3.
What are the key properties of 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol?
4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol has a molecular weight of 221.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170478713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).