3-but-2-ynylsulfanylaniline

C10H11NS — CID 79133691

IUPAC3-but-2-ynylsulfanylaniline
SMILESCC#CCSc1cccc(N)c1
InChIInChI=1S/C10H11NS/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8H,7,11H2,1H3
InChIKeyOQVMQPYUOLOJKN-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.38
Rot. Bonds2

About 3-but-2-ynylsulfanylaniline

3-but-2-ynylsulfanylaniline (PubChem CID 79133691) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-but-2-ynylsulfanylaniline.

Molecular Properties

Compound Name3-but-2-ynylsulfanylaniline
PubChem CID79133691
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name3-but-2-ynylsulfanylaniline
SMILESCC#CCSc1cccc(N)c1
InChIInChI=1S/C10H11NS/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8H,7,11H2,1H3
InChIKeyOQVMQPYUOLOJKN-UHFFFAOYSA-N
XLogP2.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.38
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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Related Compounds

4-but-2-ynylsulfanyl-2-methylaniline
CID 79148728
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
4-but-2-ynylsulfanyl-1,2-dimethylbenzene
CID 131154465
3-(2-fluoro-2-methylpropyl)sulfanylaniline
CID 84669013
3-[(3-aminophenyl)disulfanyl]aniline
CID 11172703
3-(3,3-difluorobutylsulfanyl)aniline
CID 84683028
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107043504
1-(3-aminophenyl)sulfanyl-2-phenylpropan-2-ol
CID 79134142
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
2-but-2-ynylsulfanylpyridin-3-amine
CID 62311743

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynylsulfanylaniline?
The IUPAC name of 3-but-2-ynylsulfanylaniline (CID 79133691) is 3-but-2-ynylsulfanylaniline.
What is the SMILES notation for 3-but-2-ynylsulfanylaniline?
The canonical SMILES for 3-but-2-ynylsulfanylaniline is CC#CCSc1cccc(N)c1.
What is the InChIKey of 3-but-2-ynylsulfanylaniline?
The InChIKey is OQVMQPYUOLOJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8H,7,11H2,1H3.
What are the key properties of 3-but-2-ynylsulfanylaniline?
3-but-2-ynylsulfanylaniline has a molecular weight of 177.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynylsulfanylaniline is sourced from PubChem (CID 79133691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).