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

C11H15NS — CID 170478038

IUPAC4-[4-(methylamino)phenyl]but-3-ene-1-thiol
SMILESCNc1ccc(C=CCCS)cc1
InChIInChI=1S/C11H15NS/c1-12-11-7-5-10(6-8-11)4-2-3-9-13/h2,4-8,12-13H,3,9H2,1H3
InChIKeyJHETWAVJCOMQDJ-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.06
Rot. Bonds4

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

4-[4-(methylamino)phenyl]but-3-ene-1-thiol (PubChem CID 170478038) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 4-[4-(methylamino)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[4-(methylamino)phenyl]but-3-ene-1-thiol
PubChem CID170478038
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name4-[4-(methylamino)phenyl]but-3-ene-1-thiol
SMILESCNc1ccc(C=CCCS)cc1
InChIInChI=1S/C11H15NS/c1-12-11-7-5-10(6-8-11)4-2-3-9-13/h2,4-8,12-13H,3,9H2,1H3
InChIKeyJHETWAVJCOMQDJ-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 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 ≤ 53.06
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-[4-(methylamino)phenyl]but-3-en-1-ol
CID 170476280
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
4-(4-propan-2-ylphenyl)but-3-ene-1-thiol
CID 170478133
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol
CID 170478872
ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
CID 143755056
4-(4-hexylphenyl)but-3-ene-1-thiol
CID 170479144
methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate
CID 170479195
4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol
CID 170478346
1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione
CID 170479284
4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol
CID 170477762
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[4-(methylamino)phenyl]but-3-ene-1-thiol (CID 170478038) is 4-[4-(methylamino)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[4-(methylamino)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[4-(methylamino)phenyl]but-3-ene-1-thiol is CNc1ccc(C=CCCS)cc1.
What is the InChIKey of 4-[4-(methylamino)phenyl]but-3-ene-1-thiol?
The InChIKey is JHETWAVJCOMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-12-11-7-5-10(6-8-11)4-2-3-9-13/h2,4-8,12-13H,3,9H2,1H3.
What are the key properties of 4-[4-(methylamino)phenyl]but-3-ene-1-thiol?
4-[4-(methylamino)phenyl]but-3-ene-1-thiol has a molecular weight of 193.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170478038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).