2-chloro-6-propylsulfanylbenzonitrile

C10H10ClNS — CID 62497411

IUPAC2-chloro-6-propylsulfanylbenzonitrile
SMILESCCCSc1cccc(Cl)c1C#N
InChIInChI=1S/C10H10ClNS/c1-2-6-13-10-5-3-4-9(11)8(10)7-12/h3-5H,2,6H2,1H3
InChIKeyFMQZLYFSSVKUBZ-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.71
Rot. Bonds3

About 2-chloro-6-propylsulfanylbenzonitrile

2-chloro-6-propylsulfanylbenzonitrile (PubChem CID 62497411) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 2-chloro-6-propylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-propylsulfanylbenzonitrile
PubChem CID62497411
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name2-chloro-6-propylsulfanylbenzonitrile
SMILESCCCSc1cccc(Cl)c1C#N
InChIInChI=1S/C10H10ClNS/c1-2-6-13-10-5-3-4-9(11)8(10)7-12/h3-5H,2,6H2,1H3
InChIKeyFMQZLYFSSVKUBZ-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 2-chloro-6-propylsulfanylbenzonitrile?
The IUPAC name of 2-chloro-6-propylsulfanylbenzonitrile (CID 62497411) is 2-chloro-6-propylsulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-6-propylsulfanylbenzonitrile?
The canonical SMILES for 2-chloro-6-propylsulfanylbenzonitrile is CCCSc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-propylsulfanylbenzonitrile?
The InChIKey is FMQZLYFSSVKUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c1-2-6-13-10-5-3-4-9(11)8(10)7-12/h3-5H,2,6H2,1H3.
What are the key properties of 2-chloro-6-propylsulfanylbenzonitrile?
2-chloro-6-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 2-chloro-6-propylsulfanylbenzonitrile is sourced from PubChem (CID 62497411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).