4-but-2-ynylsulfanyl-2-methylaniline

C11H13NS — CID 79148728

IUPAC4-but-2-ynylsulfanyl-2-methylaniline
SMILESCC#CCSc1ccc(N)c(C)c1
InChIInChI=1S/C11H13NS/c1-3-4-7-13-10-5-6-11(12)9(2)8-10/h5-6,8H,7,12H2,1-2H3
InChIKeyRFZJXSRWYJEUJB-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.69
Rot. Bonds2

About 4-but-2-ynylsulfanyl-2-methylaniline

4-but-2-ynylsulfanyl-2-methylaniline (PubChem CID 79148728) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-but-2-ynylsulfanyl-2-methylaniline.

Molecular Properties

Compound Name4-but-2-ynylsulfanyl-2-methylaniline
PubChem CID79148728
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name4-but-2-ynylsulfanyl-2-methylaniline
SMILESCC#CCSc1ccc(N)c(C)c1
InChIInChI=1S/C11H13NS/c1-3-4-7-13-10-5-6-11(12)9(2)8-10/h5-6,8H,7,12H2,1-2H3
InChIKeyRFZJXSRWYJEUJB-UHFFFAOYSA-N
XLogP2.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynylsulfanyl-2-methylaniline?
The IUPAC name of 4-but-2-ynylsulfanyl-2-methylaniline (CID 79148728) is 4-but-2-ynylsulfanyl-2-methylaniline.
What is the SMILES notation for 4-but-2-ynylsulfanyl-2-methylaniline?
The canonical SMILES for 4-but-2-ynylsulfanyl-2-methylaniline is CC#CCSc1ccc(N)c(C)c1.
What is the InChIKey of 4-but-2-ynylsulfanyl-2-methylaniline?
The InChIKey is RFZJXSRWYJEUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-3-4-7-13-10-5-6-11(12)9(2)8-10/h5-6,8H,7,12H2,1-2H3.
What are the key properties of 4-but-2-ynylsulfanyl-2-methylaniline?
4-but-2-ynylsulfanyl-2-methylaniline has a molecular weight of 191.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynylsulfanyl-2-methylaniline is sourced from PubChem (CID 79148728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).