2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile

C12H11Cl2NS — CID 83173458

IUPAC2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2Cl)CCCS1
InChIInChI=1S/C12H11Cl2NS/c13-10-3-2-9(11(14)6-10)7-12(8-15)4-1-5-16-12/h2-3,6H,1,4-5,7H2
InChIKeyVUNINCQTSMYJEJ-UHFFFAOYSA-N
MW272.20 g/mol
LogP4.33
Rot. Bonds2

About 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile

2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile (PubChem CID 83173458) has the molecular formula C12H11Cl2NS and a molecular weight of 272.20 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile
PubChem CID83173458
Molecular FormulaC12H11Cl2NS
Molecular Weight272.20 g/mol
Exact Mass271.00
IUPAC Name2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2Cl)CCCS1
InChIInChI=1S/C12H11Cl2NS/c13-10-3-2-9(11(14)6-10)7-12(8-15)4-1-5-16-12/h2-3,6H,1,4-5,7H2
InChIKeyVUNINCQTSMYJEJ-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile
CID 83173466
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65395763
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile
CID 83173743
4-tert-butyl-1-[(2,4-dichlorophenyl)methyl]cyclohexan-1-amine
CID 63407778
[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]methanol
CID 66025200
[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]methanamine
CID 65194915
3-[(2,4-dichlorophenyl)methyl]oxolan-3-amine
CID 65020052
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80705450
1-[2-(2,4-dichlorophenyl)ethylamino]cyclohexane-1-carbonitrile
CID 28702772
1-[[(2,4-dichlorophenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242301
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 55186388
1-[(2,4-dichlorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961094

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile (CID 83173458) is 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile is N#CC1(Cc2ccc(Cl)cc2Cl)CCCS1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile?
The InChIKey is VUNINCQTSMYJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NS/c13-10-3-2-9(11(14)6-10)7-12(8-15)4-1-5-16-12/h2-3,6H,1,4-5,7H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile?
2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile has a molecular weight of 272.20 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]thiolane-2-carbonitrile is sourced from PubChem (CID 83173458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).