N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide

C9H14ClF2NOS — CID 107491118

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide
SMILESO=C(C1CCSC1)N(CCCl)CC(F)F
InChIInChI=1S/C9H14ClF2NOS/c10-2-3-13(5-8(11)12)9(14)7-1-4-15-6-7/h7-8H,1-6H2
InChIKeyVTUKGTICLSPSLZ-UHFFFAOYSA-N
MW257.73 g/mol
LogP2.07
Rot. Bonds5

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide (PubChem CID 107491118) has the molecular formula C9H14ClF2NOS and a molecular weight of 257.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide
PubChem CID107491118
Molecular FormulaC9H14ClF2NOS
Molecular Weight257.73 g/mol
Exact Mass257.05
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide
SMILESO=C(C1CCSC1)N(CCCl)CC(F)F
InChIInChI=1S/C9H14ClF2NOS/c10-2-3-13(5-8(11)12)9(14)7-1-4-15-6-7/h7-8H,1-6H2
InChIKeyVTUKGTICLSPSLZ-UHFFFAOYSA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.73
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2,2-difluoroethyl)oxane-3-carboxamide
CID 107491267
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107491018
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 107491458
N-(2-bromoethyl)-N-(2,2-difluoroethyl)cyclobutanecarboxamide
CID 107491582
N,N-diethylthiane-3-carboxamide
CID 110855161
4-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107479396
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 107479357
N-ethyl-N-(2-hydroxy-2-methylpropyl)thiolane-3-carboxamide
CID 79387282
N-(2-bromoethyl)-N-cyclopropylthiolane-3-carboxamide
CID 80677843
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chloroethyl)-N-(2,2-difluoroethyl)acetamide
CID 107491317
N-(3-amino-2,2-dimethylpropyl)-N-propylthiolane-3-carboxamide
CID 79668421
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 107493238

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide (CID 107491118) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide is O=C(C1CCSC1)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide?
The InChIKey is VTUKGTICLSPSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2NOS/c10-2-3-13(5-8(11)12)9(14)7-1-4-15-6-7/h7-8H,1-6H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide has a molecular weight of 257.73 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide is sourced from PubChem (CID 107491118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).