3,4-dichloro-5-sulfanylbenzonitrile

C7H3Cl2NS — CID 91874137

IUPAC3,4-dichloro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)c(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2NS/c8-5-1-4(3-10)2-6(11)7(5)9/h1-2,11H
InChIKeyRHSQJPWHUGCLEU-UHFFFAOYSA-N
MW204.08 g/mol
LogP3.15
Rot. Bonds

About 3,4-dichloro-5-sulfanylbenzonitrile

3,4-dichloro-5-sulfanylbenzonitrile (PubChem CID 91874137) has the molecular formula C7H3Cl2NS and a molecular weight of 204.08 g/mol. Its IUPAC name is 3,4-dichloro-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name3,4-dichloro-5-sulfanylbenzonitrile
PubChem CID91874137
Molecular FormulaC7H3Cl2NS
Molecular Weight204.08 g/mol
Exact Mass202.94
IUPAC Name3,4-dichloro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)c(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2NS/c8-5-1-4(3-10)2-6(11)7(5)9/h1-2,11H
InChIKeyRHSQJPWHUGCLEU-UHFFFAOYSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-sulfanylbenzonitrile?
The IUPAC name of 3,4-dichloro-5-sulfanylbenzonitrile (CID 91874137) is 3,4-dichloro-5-sulfanylbenzonitrile.
What is the SMILES notation for 3,4-dichloro-5-sulfanylbenzonitrile?
The canonical SMILES for 3,4-dichloro-5-sulfanylbenzonitrile is N#Cc1cc(S)c(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-5-sulfanylbenzonitrile?
The InChIKey is RHSQJPWHUGCLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NS/c8-5-1-4(3-10)2-6(11)7(5)9/h1-2,11H.
What are the key properties of 3,4-dichloro-5-sulfanylbenzonitrile?
3,4-dichloro-5-sulfanylbenzonitrile has a molecular weight of 204.08 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-sulfanylbenzonitrile is sourced from PubChem (CID 91874137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).