2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol

C12H16ClNOS — CID 107133371

IUPAC2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol
SMILESOCC(Nc1ccccc1Cl)C1CCSC1
InChIInChI=1S/C12H16ClNOS/c13-10-3-1-2-4-11(10)14-12(7-15)9-5-6-16-8-9/h1-4,9,12,14-15H,5-8H2
InChIKeyIPJJVSZGXSNICN-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.87
Rot. Bonds4

About 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol

2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol (PubChem CID 107133371) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol
PubChem CID107133371
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol
SMILESOCC(Nc1ccccc1Cl)C1CCSC1
InChIInChI=1S/C12H16ClNOS/c13-10-3-1-2-4-11(10)14-12(7-15)9-5-6-16-8-9/h1-4,9,12,14-15H,5-8H2
InChIKeyIPJJVSZGXSNICN-UHFFFAOYSA-N
XLogP2.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol?
The IUPAC name of 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol (CID 107133371) is 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol.
What is the SMILES notation for 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol?
The canonical SMILES for 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol is OCC(Nc1ccccc1Cl)C1CCSC1.
What is the InChIKey of 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol?
The InChIKey is IPJJVSZGXSNICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-10-3-1-2-4-11(10)14-12(7-15)9-5-6-16-8-9/h1-4,9,12,14-15H,5-8H2.
What are the key properties of 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol?
2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol has a molecular weight of 257.79 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol is sourced from PubChem (CID 107133371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).