3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine

C11H14F2N2OS — CID 113479698

IUPAC3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NC1CCS(=O)CC1
InChIInChI=1S/C11H14F2N2OS/c12-8-1-2-9(14)11(10(8)13)15-7-3-5-17(16)6-4-7/h1-2,7,15H,3-6,14H2
InChIKeyONHYEVXWYFYOQJ-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.87
Rot. Bonds2

About 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine

3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine (PubChem CID 113479698) has the molecular formula C11H14F2N2OS and a molecular weight of 260.31 g/mol. Its IUPAC name is 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine
PubChem CID113479698
Molecular FormulaC11H14F2N2OS
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NC1CCS(=O)CC1
InChIInChI=1S/C11H14F2N2OS/c12-8-1-2-9(14)11(10(8)13)15-7-3-5-17(16)6-4-7/h1-2,7,15H,3-6,14H2
InChIKeyONHYEVXWYFYOQJ-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine (CID 113479698) is 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine is Nc1ccc(F)c(F)c1NC1CCS(=O)CC1.
What is the InChIKey of 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine?
The InChIKey is ONHYEVXWYFYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2OS/c12-8-1-2-9(14)11(10(8)13)15-7-3-5-17(16)6-4-7/h1-2,7,15H,3-6,14H2.
What are the key properties of 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine?
3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine has a molecular weight of 260.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 113479698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).