2-prop-2-enylsulfanylaniline

C9H11NS — CID 4962286

IUPAC2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1N
InChIInChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
InChIKeyHDIIJUUMINQFTP-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.55
Rot. Bonds3

About 2-prop-2-enylsulfanylaniline

2-prop-2-enylsulfanylaniline (PubChem CID 4962286) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound Name2-prop-2-enylsulfanylaniline
PubChem CID4962286
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1N
InChIInChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
InChIKeyHDIIJUUMINQFTP-UHFFFAOYSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Thiodianiline
CID 8765
2-Aminothiophenol
CID 8713
Bis(2-aminophenyl) disulfide
CID 14358
4-(Methylthio)aniline
CID 66038
1,2-Bis(2-aminophenylthio)ethane
CID 92343
Benzenamine, 2-(phenylsulfonyl)-
CID 77956
Benzenamine, 3-(methylthio)-
CID 15693
2-(Phenylthio)aniline
CID 365393
[(4-Aminophenyl)sulfanyl]formonitrile
CID 76336
2-(Methylthio)aniline
CID 76337
2-(Benzylthio)aniline
CID 80616
4-(Phenylthio)aniline
CID 96081

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanylaniline?
The IUPAC name of 2-prop-2-enylsulfanylaniline (CID 4962286) is 2-prop-2-enylsulfanylaniline.
What is the SMILES notation for 2-prop-2-enylsulfanylaniline?
The canonical SMILES for 2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1N.
What is the InChIKey of 2-prop-2-enylsulfanylaniline?
The InChIKey is HDIIJUUMINQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2.
What are the key properties of 2-prop-2-enylsulfanylaniline?
2-prop-2-enylsulfanylaniline has a molecular weight of 165.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 4962286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).