2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile

C14H15ClN2O2S3 — CID 3514573

IUPAC2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile
SMILESCSC(=C(C#N)S(=O)(=O)c1ccc(Cl)cc1)N1CCSCC1
InChIInChI=1S/C14H15ClN2O2S3/c1-20-14(17-6-8-21-9-7-17)13(10-16)22(18,19)12-4-2-11(15)3-5-12/h2-5H,6-9H2,1H3
InChIKeyYKPAXTUEQHMLID-UHFFFAOYSA-N
MW374.94 g/mol
LogP3.22
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile (PubChem CID 3514573) has the molecular formula C14H15ClN2O2S3 and a molecular weight of 374.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile
PubChem CID3514573
Molecular FormulaC14H15ClN2O2S3
Molecular Weight374.94 g/mol
Exact Mass374.00
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile
SMILESCSC(=C(C#N)S(=O)(=O)c1ccc(Cl)cc1)N1CCSCC1
InChIInChI=1S/C14H15ClN2O2S3/c1-20-14(17-6-8-21-9-7-17)13(10-16)22(18,19)12-4-2-11(15)3-5-12/h2-5H,6-9H2,1H3
InChIKeyYKPAXTUEQHMLID-UHFFFAOYSA-N
XLogP3.22
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile (CID 3514573) is 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile is CSC(=C(C#N)S(=O)(=O)c1ccc(Cl)cc1)N1CCSCC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile?
The InChIKey is YKPAXTUEQHMLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S3/c1-20-14(17-6-8-21-9-7-17)13(10-16)22(18,19)12-4-2-11(15)3-5-12/h2-5H,6-9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile has a molecular weight of 374.94 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-thiomorpholin-4-ylprop-2-enenitrile is sourced from PubChem (CID 3514573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).