3-(2-iodoethylsulfanyl)benzonitrile

C9H8INS — CID 58656068

IUPAC3-(2-iodoethylsulfanyl)benzonitrile
SMILESN#Cc1cccc(SCCI)c1
InChIInChI=1S/C9H8INS/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6H,4-5H2
InChIKeyXONNRRRPYDYXDR-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.09
Rot. Bonds3

About 3-(2-iodoethylsulfanyl)benzonitrile

3-(2-iodoethylsulfanyl)benzonitrile (PubChem CID 58656068) has the molecular formula C9H8INS and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-(2-iodoethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-(2-iodoethylsulfanyl)benzonitrile
PubChem CID58656068
Molecular FormulaC9H8INS
Molecular Weight289.14 g/mol
Exact Mass288.94
IUPAC Name3-(2-iodoethylsulfanyl)benzonitrile
SMILESN#Cc1cccc(SCCI)c1
InChIInChI=1S/C9H8INS/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6H,4-5H2
InChIKeyXONNRRRPYDYXDR-UHFFFAOYSA-N
XLogP3.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cobalt;3-ethylsulfanylbenzonitrile
CID 58657501
3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile
CID 71920035
3-prop-2-enylsulfanylbenzonitrile
CID 101210262
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
CID 68830375
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
CID 97244805
3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401
4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 55101512
4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 62647174

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodoethylsulfanyl)benzonitrile?
The IUPAC name of 3-(2-iodoethylsulfanyl)benzonitrile (CID 58656068) is 3-(2-iodoethylsulfanyl)benzonitrile.
What is the SMILES notation for 3-(2-iodoethylsulfanyl)benzonitrile?
The canonical SMILES for 3-(2-iodoethylsulfanyl)benzonitrile is N#Cc1cccc(SCCI)c1.
What is the InChIKey of 3-(2-iodoethylsulfanyl)benzonitrile?
The InChIKey is XONNRRRPYDYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INS/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6H,4-5H2.
What are the key properties of 3-(2-iodoethylsulfanyl)benzonitrile?
3-(2-iodoethylsulfanyl)benzonitrile has a molecular weight of 289.14 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoethylsulfanyl)benzonitrile is sourced from PubChem (CID 58656068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).