2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol

C12H16N2S2 — CID 153375850

IUPAC2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol
SMILESNC1=CCCC=C1S.Nc1ccccc1S
InChIInChI=1S/C6H9NS.C6H7NS/c2*7-5-3-1-2-4-6(5)8/h3-4,8H,1-2,7H2;1-4,8H,7H2
InChIKeyGLOMYWDOHXJSRP-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.99
Rot. Bonds

About 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol

2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol (PubChem CID 153375850) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol
PubChem CID153375850
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol
SMILESNC1=CCCC=C1S.Nc1ccccc1S
InChIInChI=1S/C6H9NS.C6H7NS/c2*7-5-3-1-2-4-6(5)8/h3-4,8H,1-2,7H2;1-4,8H,7H2
InChIKeyGLOMYWDOHXJSRP-UHFFFAOYSA-N
XLogP2.99
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol?
The IUPAC name of 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol (CID 153375850) is 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol is NC1=CCCC=C1S.Nc1ccccc1S.
What is the InChIKey of 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol?
The InChIKey is GLOMYWDOHXJSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS.C6H7NS/c2*7-5-3-1-2-4-6(5)8/h3-4,8H,1-2,7H2;1-4,8H,7H2.
What are the key properties of 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol?
2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol has a molecular weight of 252.41 g/mol, XLogP of 2.99, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiol;6-aminocyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 153375850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).