N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide

C8H8Cl2N2O2S2 — CID 132609156

IUPACN-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccsc1)C(Cl)(Cl)C#N
InChIInChI=1S/C8H8Cl2N2O2S2/c1-16(13,14)12-7(8(9,10)5-11)6-2-3-15-4-6/h2-4,7,12H,1H3/t7-/m0/s1
InChIKeyMXXRYLONZYVMQA-ZETCQYMHSA-N
MW299.20 g/mol
LogP2.04
Rot. Bonds4

About N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide

N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide (PubChem CID 132609156) has the molecular formula C8H8Cl2N2O2S2 and a molecular weight of 299.20 g/mol. Its IUPAC name is N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide
PubChem CID132609156
Molecular FormulaC8H8Cl2N2O2S2
Molecular Weight299.20 g/mol
Exact Mass297.94
IUPAC NameN-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccsc1)C(Cl)(Cl)C#N
InChIInChI=1S/C8H8Cl2N2O2S2/c1-16(13,14)12-7(8(9,10)5-11)6-2-3-15-4-6/h2-4,7,12H,1H3/t7-/m0/s1
InChIKeyMXXRYLONZYVMQA-ZETCQYMHSA-N
XLogP2.04
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide (CID 132609156) is N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide is CS(=O)(=O)N[C@@H](c1ccsc1)C(Cl)(Cl)C#N.
What is the InChIKey of N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide?
The InChIKey is MXXRYLONZYVMQA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2S2/c1-16(13,14)12-7(8(9,10)5-11)6-2-3-15-4-6/h2-4,7,12H,1H3/t7-/m0/s1.
What are the key properties of N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide?
N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide has a molecular weight of 299.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dichloro-2-cyano-1-thiophen-3-ylethyl]methanesulfonamide is sourced from PubChem (CID 132609156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).