5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile

C12H13FN2S — CID 170972378

IUPAC5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile
SMILESCc1ccc(SC/C(=C/F)CN)cc1C#N
InChIInChI=1S/C12H13FN2S/c1-9-2-3-12(4-11(9)7-15)16-8-10(5-13)6-14/h2-5H,6,8,14H2,1H3/b10-5+
InChIKeyPFRBDUBAWZDTBJ-BJMVGYQFSA-N
MW236.31 g/mol
LogP2.77
Rot. Bonds4

About 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile

5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile (PubChem CID 170972378) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile
PubChem CID170972378
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile
SMILESCc1ccc(SC/C(=C/F)CN)cc1C#N
InChIInChI=1S/C12H13FN2S/c1-9-2-3-12(4-11(9)7-15)16-8-10(5-13)6-14/h2-5H,6,8,14H2,1H3/b10-5+
InChIKeyPFRBDUBAWZDTBJ-BJMVGYQFSA-N
XLogP2.77
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43138589
4-(Butylthio)-2-(trifluoromethyl)benzonitrile
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4-(Isopentylthio)-2-(trifluoromethyl)benzonitrile
CID 44564659
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
4-(Tert-butylthio)-2-(trifluoromethyl)benzonitrile
CID 43138588
4-(Cyclopropylmethylthio)-2-(trifluoromethyl)benzonitrile
CID 44564657
4-(Cyclobutylmethylthio)-2-(trifluoromethyl)benzonitrile
CID 44564658
4-(Cyclobutylthio)-3-(trifluoromethyl)benzonitrile
CID 44564660
4-[(4-Fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
CID 71452280
4-(2-Phenylethylsulfanyl)benzene-1,2-dicarbonitrile
CID 71452281

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile?
The IUPAC name of 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile (CID 170972378) is 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile.
What is the SMILES notation for 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile?
The canonical SMILES for 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile is Cc1ccc(SC/C(=C/F)CN)cc1C#N.
What is the InChIKey of 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile?
The InChIKey is PFRBDUBAWZDTBJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H13FN2S/c1-9-2-3-12(4-11(9)7-15)16-8-10(5-13)6-14/h2-5H,6,8,14H2,1H3/b10-5+.
What are the key properties of 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile?
5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile has a molecular weight of 236.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]sulfanyl-2-methylbenzonitrile is sourced from PubChem (CID 170972378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).