1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile

C13H14ClNO2S — CID 66143364

IUPAC1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyDGEJYNZZXAVFIM-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.48
Rot. Bonds4

About 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile

1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 66143364) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID66143364
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyDGEJYNZZXAVFIM-UHFFFAOYSA-N
XLogP3.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64905437
1-(2,5-Dichlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64906058
1-(2-Chlorophenyl)sulfonyl-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64906477
3,3-Dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile
CID 65142183
1-(4-Chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carbonitrile
CID 66142582
1-(4-Chlorophenyl)sulfanylcyclobutane-1-carbonitrile
CID 66143166
4-(4-Chlorophenyl)sulfanyloxane-4-carbonitrile
CID 66143167
[1-(4-Chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine
CID 66145118
1-(3-Chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
CID 66146607
1-(4-Chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile
CID 66149861
1-(4-Chlorophenyl)sulfanyl-3-oxocyclobutane-1-carbonitrile
CID 66152152
1-(2-Chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
CID 66152363

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile (CID 66143364) is 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is DGEJYNZZXAVFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 283.78 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 66143364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).