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

C12H17NS — CID 170478346

IUPAC4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol
SMILESCN(C)c1cccc(C=CCCS)c1
InChIInChI=1S/C12H17NS/c1-13(2)12-8-5-7-11(10-12)6-3-4-9-14/h3,5-8,10,14H,4,9H2,1-2H3
InChIKeyJXSVEJKZOTXRIA-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.09
Rot. Bonds4

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

4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol (PubChem CID 170478346) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol
PubChem CID170478346
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol
SMILESCN(C)c1cccc(C=CCCS)c1
InChIInChI=1S/C12H17NS/c1-13(2)12-8-5-7-11(10-12)6-3-4-9-14/h3,5-8,10,14H,4,9H2,1-2H3
InChIKeyJXSVEJKZOTXRIA-UHFFFAOYSA-N
XLogP3.09
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol (CID 170478346) is 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol is CN(C)c1cccc(C=CCCS)c1.
What is the InChIKey of 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol?
The InChIKey is JXSVEJKZOTXRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-13(2)12-8-5-7-11(10-12)6-3-4-9-14/h3,5-8,10,14H,4,9H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol?
4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol has a molecular weight of 207.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170478346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).