3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile

C12H14ClNO2S2 — CID 71967608

IUPAC3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile
SMILESCCCS(=O)(=O)CCSc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClNO2S2/c1-2-6-18(15,16)7-5-17-12-4-3-10(9-14)8-11(12)13/h3-4,8H,2,5-7H2,1H3
InChIKeyRQOUBMPGPUVBIP-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.13
Rot. Bonds6

About 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile

3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile (PubChem CID 71967608) has the molecular formula C12H14ClNO2S2 and a molecular weight of 303.84 g/mol. Its IUPAC name is 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile
PubChem CID71967608
Molecular FormulaC12H14ClNO2S2
Molecular Weight303.84 g/mol
Exact Mass303.02
IUPAC Name3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile
SMILESCCCS(=O)(=O)CCSc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClNO2S2/c1-2-6-18(15,16)7-5-17-12-4-3-10(9-14)8-11(12)13/h3-4,8H,2,5-7H2,1H3
InChIKeyRQOUBMPGPUVBIP-UHFFFAOYSA-N
XLogP3.13
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile?
The IUPAC name of 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile (CID 71967608) is 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile is CCCS(=O)(=O)CCSc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile?
The InChIKey is RQOUBMPGPUVBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S2/c1-2-6-18(15,16)7-5-17-12-4-3-10(9-14)8-11(12)13/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile?
3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile has a molecular weight of 303.84 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile is sourced from PubChem (CID 71967608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).