2-(ethylideneamino)-5-methylsulfanylbenzenethiol

C9H11NS2 — CID 142940027

IUPAC2-(ethylideneamino)-5-methylsulfanylbenzenethiol
SMILESC/C=N/c1ccc(SC)cc1S
InChIInChI=1S/C9H11NS2/c1-3-10-8-5-4-7(12-2)6-9(8)11/h3-6,11H,1-2H3/b10-3+
InChIKeyVUNICSKAGIANBP-XCVCLJGOSA-N
MW197.33 g/mol
LogP3.42
Rot. Bonds2

About 2-(ethylideneamino)-5-methylsulfanylbenzenethiol

2-(ethylideneamino)-5-methylsulfanylbenzenethiol (PubChem CID 142940027) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is 2-(ethylideneamino)-5-methylsulfanylbenzenethiol.

Molecular Properties

Compound Name2-(ethylideneamino)-5-methylsulfanylbenzenethiol
PubChem CID142940027
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Name2-(ethylideneamino)-5-methylsulfanylbenzenethiol
SMILESC/C=N/c1ccc(SC)cc1S
InChIInChI=1S/C9H11NS2/c1-3-10-8-5-4-7(12-2)6-9(8)11/h3-6,11H,1-2H3/b10-3+
InChIKeyVUNICSKAGIANBP-XCVCLJGOSA-N
XLogP3.42
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylideneamino)-5-methylsulfanylbenzenethiol?
The IUPAC name of 2-(ethylideneamino)-5-methylsulfanylbenzenethiol (CID 142940027) is 2-(ethylideneamino)-5-methylsulfanylbenzenethiol.
What is the SMILES notation for 2-(ethylideneamino)-5-methylsulfanylbenzenethiol?
The canonical SMILES for 2-(ethylideneamino)-5-methylsulfanylbenzenethiol is C/C=N/c1ccc(SC)cc1S.
What is the InChIKey of 2-(ethylideneamino)-5-methylsulfanylbenzenethiol?
The InChIKey is VUNICSKAGIANBP-XCVCLJGOSA-N. The full InChI is InChI=1S/C9H11NS2/c1-3-10-8-5-4-7(12-2)6-9(8)11/h3-6,11H,1-2H3/b10-3+.
What are the key properties of 2-(ethylideneamino)-5-methylsulfanylbenzenethiol?
2-(ethylideneamino)-5-methylsulfanylbenzenethiol has a molecular weight of 197.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylideneamino)-5-methylsulfanylbenzenethiol is sourced from PubChem (CID 142940027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).