3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile

C14H17ClN2S — CID 79959016

IUPAC3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
SMILESCC1(C)CSCC(C#N)(Nc2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-4-11(15)6-12/h3-6,17H,7,9-10H2,1-2H3
InChIKeyFEDBRCWRJJRYCB-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.18
Rot. Bonds2

About 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile

3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile (PubChem CID 79959016) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
PubChem CID79959016
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
SMILESCC1(C)CSCC(C#N)(Nc2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-4-11(15)6-12/h3-6,17H,7,9-10H2,1-2H3
InChIKeyFEDBRCWRJJRYCB-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile?
The IUPAC name of 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile (CID 79959016) is 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile.
What is the SMILES notation for 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile?
The canonical SMILES for 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile is CC1(C)CSCC(C#N)(Nc2cccc(Cl)c2)C1.
What is the InChIKey of 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile?
The InChIKey is FEDBRCWRJJRYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-4-11(15)6-12/h3-6,17H,7,9-10H2,1-2H3.
What are the key properties of 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile?
3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile has a molecular weight of 280.82 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile is sourced from PubChem (CID 79959016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).