N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide

C8H10Cl3NOS — CID 87450888

IUPACN-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NSC(Cl)(Cl)Cl)C1CC=CCC1
InChIInChI=1S/C8H10Cl3NOS/c9-8(10,11)14-12-7(13)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,12,13)
InChIKeyGMERQYNIFSRTQY-UHFFFAOYSA-N
MW274.60 g/mol
LogP3.43
Rot. Bonds2

About N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide

N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide (PubChem CID 87450888) has the molecular formula C8H10Cl3NOS and a molecular weight of 274.60 g/mol. Its IUPAC name is N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide
PubChem CID87450888
Molecular FormulaC8H10Cl3NOS
Molecular Weight274.60 g/mol
Exact Mass272.95
IUPAC NameN-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NSC(Cl)(Cl)Cl)C1CC=CCC1
InChIInChI=1S/C8H10Cl3NOS/c9-8(10,11)14-12-7(13)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,12,13)
InChIKeyGMERQYNIFSRTQY-UHFFFAOYSA-N
XLogP3.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.60
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide (CID 87450888) is N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide is O=C(NSC(Cl)(Cl)Cl)C1CC=CCC1.
What is the InChIKey of N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is GMERQYNIFSRTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl3NOS/c9-8(10,11)14-12-7(13)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,12,13).
What are the key properties of N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide?
N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 274.60 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trichloromethylsulfanyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 87450888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).