2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile

C13H6Cl2N2O2S — CID 10687474

IUPAC2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile
SMILESN#Cc1c(Sc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H6Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20-13-3-1-2-12(17(18)19)11(13)7-16/h1-6H
InChIKeySXLRTBABQDNJLS-UHFFFAOYSA-N
MW325.18 g/mol
LogP4.92
Rot. Bonds3

About 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile

2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile (PubChem CID 10687474) has the molecular formula C13H6Cl2N2O2S and a molecular weight of 325.18 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile
PubChem CID10687474
Molecular FormulaC13H6Cl2N2O2S
Molecular Weight325.18 g/mol
Exact Mass323.95
IUPAC Name2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile
SMILESN#Cc1c(Sc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H6Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20-13-3-1-2-12(17(18)19)11(13)7-16/h1-6H
InChIKeySXLRTBABQDNJLS-UHFFFAOYSA-N
XLogP4.92
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile
CID 10606619
2-nitro-6-sulfanylbenzonitrile
CID 150896521
2-nitro-6-[(E)-prop-1-enyl]benzonitrile
CID 67399195
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
5-(2-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501609
3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile
CID 160942594
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
2-cyano-3-nitrobenzenesulfonyl fluoride
CID 165459598
2,6-bis(phenylsulfanyl)benzonitrile
CID 139640767
1,3-dichloro-5-(2-chlorophenyl)sulfanylbenzene
CID 100989266
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile?
The IUPAC name of 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile (CID 10687474) is 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile.
What is the SMILES notation for 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile?
The canonical SMILES for 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile is N#Cc1c(Sc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile?
The InChIKey is SXLRTBABQDNJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20-13-3-1-2-12(17(18)19)11(13)7-16/h1-6H.
What are the key properties of 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile?
2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile has a molecular weight of 325.18 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile is sourced from PubChem (CID 10687474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).