2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile

C13H13Cl2NOS — CID 64690873

IUPAC2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1S(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2NOS/c14-10-5-6-11(15)13(7-10)18(17)12-4-2-1-3-9(12)8-16/h5-7,9,12H,1-4H2
InChIKeySFONGIBBWDEXSV-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.18
Rot. Bonds2

About 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile

2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile (PubChem CID 64690873) has the molecular formula C13H13Cl2NOS and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile
PubChem CID64690873
Molecular FormulaC13H13Cl2NOS
Molecular Weight302.23 g/mol
Exact Mass301.01
IUPAC Name2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1S(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2NOS/c14-10-5-6-11(15)13(7-10)18(17)12-4-2-1-3-9(12)8-16/h5-7,9,12H,1-4H2
InChIKeySFONGIBBWDEXSV-UHFFFAOYSA-N
XLogP4.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile
CID 64690847
2-(3-chloro-4-fluorophenyl)sulfinylcyclopentane-1-carbonitrile
CID 115477472
2-(2,5-dichlorophenyl)sulfinyl-N-ethylcyclopentan-1-amine
CID 64657347
2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile
CID 64691072
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile
CID 64691096
2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile
CID 64690910
2-(2,4-dichloroanilino)cyclohexane-1-carbonitrile
CID 62742203
2,5-dichloro-N-(2-cyanocyclopentyl)benzamide
CID 55152720
2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile
CID 64697763
2-(2,5-dichlorophenyl)sulfanylcyclopentane-1-carbonitrile
CID 43293027
2-(2,5-dichlorophenyl)sulfinyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64657542
2-(2-chlorophenyl)sulfinyl-4-ethylcyclohexane-1-carbonitrile
CID 64690449

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile (CID 64690873) is 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile is N#CC1CCCCC1S(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile?
The InChIKey is SFONGIBBWDEXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NOS/c14-10-5-6-11(15)13(7-10)18(17)12-4-2-1-3-9(12)8-16/h5-7,9,12H,1-4H2.
What are the key properties of 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile?
2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile has a molecular weight of 302.23 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64690873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).