4-chloro-2-propylsulfanylbenzonitrile

C10H10ClNS — CID 22170933

IUPAC4-chloro-2-propylsulfanylbenzonitrile
SMILESCCCSc1cc(Cl)ccc1C#N
InChIInChI=1S/C10H10ClNS/c1-2-5-13-10-6-9(11)4-3-8(10)7-12/h3-4,6H,2,5H2,1H3
InChIKeyOAXSFGCGNVYLRY-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.71
Rot. Bonds3

About 4-chloro-2-propylsulfanylbenzonitrile

4-chloro-2-propylsulfanylbenzonitrile (PubChem CID 22170933) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 4-chloro-2-propylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-propylsulfanylbenzonitrile
PubChem CID22170933
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name4-chloro-2-propylsulfanylbenzonitrile
SMILESCCCSc1cc(Cl)ccc1C#N
InChIInChI=1S/C10H10ClNS/c1-2-5-13-10-6-9(11)4-3-8(10)7-12/h3-4,6H,2,5H2,1H3
InChIKeyOAXSFGCGNVYLRY-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propylsulfanylbenzonitrile?
The IUPAC name of 4-chloro-2-propylsulfanylbenzonitrile (CID 22170933) is 4-chloro-2-propylsulfanylbenzonitrile.
What is the SMILES notation for 4-chloro-2-propylsulfanylbenzonitrile?
The canonical SMILES for 4-chloro-2-propylsulfanylbenzonitrile is CCCSc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-propylsulfanylbenzonitrile?
The InChIKey is OAXSFGCGNVYLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c1-2-5-13-10-6-9(11)4-3-8(10)7-12/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-chloro-2-propylsulfanylbenzonitrile?
4-chloro-2-propylsulfanylbenzonitrile has a molecular weight of 211.72 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propylsulfanylbenzonitrile is sourced from PubChem (CID 22170933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).