2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid

C10H11ClFNO2S — CID 19939253

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid
SMILESO=C(O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C10H11ClFNO2S/c11-8-2-1-3-9(12)7(8)6-16-5-4-13-10(14)15/h1-3,13H,4-6H2,(H,14,15)
InChIKeyWGXSNDJYHQOILP-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.98
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid (PubChem CID 19939253) has the molecular formula C10H11ClFNO2S and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid
PubChem CID19939253
Molecular FormulaC10H11ClFNO2S
Molecular Weight263.72 g/mol
Exact Mass263.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid
SMILESO=C(O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C10H11ClFNO2S/c11-8-2-1-3-9(12)7(8)6-16-5-4-13-10(14)15/h1-3,13H,4-6H2,(H,14,15)
InChIKeyWGXSNDJYHQOILP-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid (CID 19939253) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid is O=C(O)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid?
The InChIKey is WGXSNDJYHQOILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2S/c11-8-2-1-3-9(12)7(8)6-16-5-4-13-10(14)15/h1-3,13H,4-6H2,(H,14,15).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid has a molecular weight of 263.72 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamic acid is sourced from PubChem (CID 19939253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).