3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline

C11H13N3OS2 — CID 60877701

IUPAC3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline
SMILESCc1nnc(SCCOc2cccc(N)c2)s1
InChIInChI=1S/C11H13N3OS2/c1-8-13-14-11(17-8)16-6-5-15-10-4-2-3-9(12)7-10/h2-4,7H,5-6,12H2,1H3
InChIKeyIGWGGWBXOAHDHU-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.60
Rot. Bonds5

About 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline

3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline (PubChem CID 60877701) has the molecular formula C11H13N3OS2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline.

Molecular Properties

Compound Name3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline
PubChem CID60877701
Molecular FormulaC11H13N3OS2
Molecular Weight267.38 g/mol
Exact Mass267.05
IUPAC Name3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline
SMILESCc1nnc(SCCOc2cccc(N)c2)s1
InChIInChI=1S/C11H13N3OS2/c1-8-13-14-11(17-8)16-6-5-15-10-4-2-3-9(12)7-10/h2-4,7H,5-6,12H2,1H3
InChIKeyIGWGGWBXOAHDHU-UHFFFAOYSA-N
XLogP2.60
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline?
The IUPAC name of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline (CID 60877701) is 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline.
What is the SMILES notation for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline?
The canonical SMILES for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline is Cc1nnc(SCCOc2cccc(N)c2)s1.
What is the InChIKey of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline?
The InChIKey is IGWGGWBXOAHDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS2/c1-8-13-14-11(17-8)16-6-5-15-10-4-2-3-9(12)7-10/h2-4,7H,5-6,12H2,1H3.
What are the key properties of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline?
3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline has a molecular weight of 267.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]aniline is sourced from PubChem (CID 60877701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).