[3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite

C15H11ClFNS — CID 163215027

IUPAC[3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite
SMILESFSN(CC#Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C15H11ClFNS/c16-14-9-4-10-15(12-14)18(19-17)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,11H2
InChIKeyZMXVJPYHGVUQQX-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.73
Rot. Bonds3

About [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite

[3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite (PubChem CID 163215027) has the molecular formula C15H11ClFNS and a molecular weight of 291.78 g/mol. Its IUPAC name is [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite.

Molecular Properties

Compound Name[3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite
PubChem CID163215027
Molecular FormulaC15H11ClFNS
Molecular Weight291.78 g/mol
Exact Mass291.03
IUPAC Name[3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite
SMILESFSN(CC#Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C15H11ClFNS/c16-14-9-4-10-15(12-14)18(19-17)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,11H2
InChIKeyZMXVJPYHGVUQQX-UHFFFAOYSA-N
XLogP4.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N,N-bis(prop-2-ynyl)aniline
CID 5001996
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700261
3-chloro-N,N-bis(2-phenylethyl)aniline
CID 3851845
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
1-chloro-3-[3-(4-fluorophenyl)prop-1-ynyl]benzene
CID 135037434
N-benzyl-3-chloro-N-phenylaniline
CID 13283792
2-chloro-N-phenyl-N-(3-phenylprop-2-ynyl)pyrimidin-4-amine
CID 21083742
1-(3-chlorophenyl)-1-fluorohydrazine
CID 53401109
3-chloro-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(3-chlorophenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900174
N-formyl-N-(3-phenylprop-2-ynyl)formamide
CID 130431755
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246

Frequently Asked Questions

What is the IUPAC name of [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite?
The IUPAC name of [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite (CID 163215027) is [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite.
What is the SMILES notation for [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite?
The canonical SMILES for [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite is FSN(CC#Cc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite?
The InChIKey is ZMXVJPYHGVUQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNS/c16-14-9-4-10-15(12-14)18(19-17)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,11H2.
What are the key properties of [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite?
[3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite has a molecular weight of 291.78 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite is sourced from PubChem (CID 163215027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).