3-hexylsulfanylbenzene-1,2-dicarboxamide

C14H20N2O2S — CID 70597719

IUPAC3-hexylsulfanylbenzene-1,2-dicarboxamide
SMILESCCCCCCSc1cccc(C(N)=O)c1C(N)=O
InChIInChI=1S/C14H20N2O2S/c1-2-3-4-5-9-19-11-8-6-7-10(13(15)17)12(11)14(16)18/h6-8H,2-5,9H2,1H3,(H2,15,17)(H2,16,18)
InChIKeyFXUVRKJVNZHEID-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.56
Rot. Bonds8

About 3-hexylsulfanylbenzene-1,2-dicarboxamide

3-hexylsulfanylbenzene-1,2-dicarboxamide (PubChem CID 70597719) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-hexylsulfanylbenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-hexylsulfanylbenzene-1,2-dicarboxamide
PubChem CID70597719
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-hexylsulfanylbenzene-1,2-dicarboxamide
SMILESCCCCCCSc1cccc(C(N)=O)c1C(N)=O
InChIInChI=1S/C14H20N2O2S/c1-2-3-4-5-9-19-11-8-6-7-10(13(15)17)12(11)14(16)18/h6-8H,2-5,9H2,1H3,(H2,15,17)(H2,16,18)
InChIKeyFXUVRKJVNZHEID-UHFFFAOYSA-N
XLogP2.56
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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ethane;hexane;2-hydroxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanylbenzene-1,2-dicarboxamide?
The IUPAC name of 3-hexylsulfanylbenzene-1,2-dicarboxamide (CID 70597719) is 3-hexylsulfanylbenzene-1,2-dicarboxamide.
What is the SMILES notation for 3-hexylsulfanylbenzene-1,2-dicarboxamide?
The canonical SMILES for 3-hexylsulfanylbenzene-1,2-dicarboxamide is CCCCCCSc1cccc(C(N)=O)c1C(N)=O.
What is the InChIKey of 3-hexylsulfanylbenzene-1,2-dicarboxamide?
The InChIKey is FXUVRKJVNZHEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-3-4-5-9-19-11-8-6-7-10(13(15)17)12(11)14(16)18/h6-8H,2-5,9H2,1H3,(H2,15,17)(H2,16,18).
What are the key properties of 3-hexylsulfanylbenzene-1,2-dicarboxamide?
3-hexylsulfanylbenzene-1,2-dicarboxamide has a molecular weight of 280.39 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 70597719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).