2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate

C10H10ClF3N2O2S — CID 56826247

IUPAC2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate
SMILESO=C(NCCSc1ncccc1Cl)OCC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2S/c11-7-2-1-3-15-8(7)19-5-4-16-9(17)18-6-10(12,13)14/h1-3H,4-6H2,(H,16,17)
InChIKeyMUQWDKVKZGPETQ-UHFFFAOYSA-N
MW314.72 g/mol
LogP3.12
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate (PubChem CID 56826247) has the molecular formula C10H10ClF3N2O2S and a molecular weight of 314.72 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate
PubChem CID56826247
Molecular FormulaC10H10ClF3N2O2S
Molecular Weight314.72 g/mol
Exact Mass314.01
IUPAC Name2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate
SMILESO=C(NCCSc1ncccc1Cl)OCC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2S/c11-7-2-1-3-15-8(7)19-5-4-16-9(17)18-6-10(12,13)14/h1-3H,4-6H2,(H,16,17)
InChIKeyMUQWDKVKZGPETQ-UHFFFAOYSA-N
XLogP3.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate (CID 56826247) is 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate is O=C(NCCSc1ncccc1Cl)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate?
The InChIKey is MUQWDKVKZGPETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2S/c11-7-2-1-3-15-8(7)19-5-4-16-9(17)18-6-10(12,13)14/h1-3H,4-6H2,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate has a molecular weight of 314.72 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56826247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).