5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol

C6H5NS3 — CID 140529160

IUPAC5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol
SMILESNc1ccc(S)c2ssc12
InChIInChI=1S/C6H5NS3/c7-3-1-2-4(8)6-5(3)9-10-6/h1-2,8H,7H2
InChIKeyVYRAGLLKFZTXCX-UHFFFAOYSA-N
MW187.31 g/mol
LogP2.83
Rot. Bonds

About 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol

5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol (PubChem CID 140529160) has the molecular formula C6H5NS3 and a molecular weight of 187.31 g/mol. Its IUPAC name is 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol
PubChem CID140529160
Molecular FormulaC6H5NS3
Molecular Weight187.31 g/mol
Exact Mass186.96
IUPAC Name5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol
SMILESNc1ccc(S)c2ssc12
InChIInChI=1S/C6H5NS3/c7-3-1-2-4(8)6-5(3)9-10-6/h1-2,8H,7H2
InChIKeyVYRAGLLKFZTXCX-UHFFFAOYSA-N
XLogP2.83
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
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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Related Compounds

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CID 23335700
(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130955601
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
4-amino-2-chloro-3-(methyliminomethyl)benzenethiol
CID 167307481
3-amino-7-iodo-1-benzothiophene-4-thiol
CID 130821055
CID 89189737
CID 89189737
2-aminobenzenethiol;hydrofluoride
CID 175609011
2-aminobenzenethiol;titanium
CID 157138164
CID 175973603
CID 175973603
2-aminobenzenethiol;gold
CID 90301635
2-amino-5-chlorobenzenethiol;hydrochloride
CID 70156198
3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol
CID 130941754

Frequently Asked Questions

What is the IUPAC name of 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol?
The IUPAC name of 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol (CID 140529160) is 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol.
What is the SMILES notation for 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol?
The canonical SMILES for 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol is Nc1ccc(S)c2ssc12.
What is the InChIKey of 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol?
The InChIKey is VYRAGLLKFZTXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS3/c7-3-1-2-4(8)6-5(3)9-10-6/h1-2,8H,7H2.
What are the key properties of 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol?
5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol has a molecular weight of 187.31 g/mol, XLogP of 2.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol is sourced from PubChem (CID 140529160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).