5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile

C8H3F3INS — CID 171025453

IUPAC5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)cc(C(F)(F)F)c1S
InChIInChI=1S/C8H3F3INS/c9-8(10,11)6-2-5(12)1-4(3-13)7(6)14/h1-2,14H
InChIKeyJIMBNFNHUUUVHN-UHFFFAOYSA-N
MW329.08 g/mol
LogP3.47
Rot. Bonds

About 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile

5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile (PubChem CID 171025453) has the molecular formula C8H3F3INS and a molecular weight of 329.08 g/mol. Its IUPAC name is 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile
PubChem CID171025453
Molecular FormulaC8H3F3INS
Molecular Weight329.08 g/mol
Exact Mass328.90
IUPAC Name5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)cc(C(F)(F)F)c1S
InChIInChI=1S/C8H3F3INS/c9-8(10,11)6-2-5(12)1-4(3-13)7(6)14/h1-2,14H
InChIKeyJIMBNFNHUUUVHN-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.08
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-(trifluoromethyl)benzonitrile
CID 66762150
4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170995745
1,2-difluoro-5-iodo-3-(trifluoromethyl)benzene
CID 131699534
2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019220
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
2-bromo-3-fluoro-5-iodobenzonitrile
CID 171033099
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonamide
CID 154727788
5-iodo-2-(trifluoromethoxy)benzonitrile
CID 121228614
4-cyano-5-iodo-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118844890

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile (CID 171025453) is 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile is N#Cc1cc(I)cc(C(F)(F)F)c1S.
What is the InChIKey of 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile?
The InChIKey is JIMBNFNHUUUVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3INS/c9-8(10,11)6-2-5(12)1-4(3-13)7(6)14/h1-2,14H.
What are the key properties of 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile?
5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 329.08 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-sulfanyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171025453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).