(E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol

C12H12N2S2 — CID 143471438

IUPAC(E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol
SMILESN/C(=C\S)SCc1ccc2ccccc2n1
InChIInChI=1S/C12H12N2S2/c13-12(7-15)16-8-10-6-5-9-3-1-2-4-11(9)14-10/h1-7,15H,8,13H2/b12-7+
InChIKeyQHHKRWSNTWVFHW-KPKJPENVSA-N
MW248.38 g/mol
LogP3.16
Rot. Bonds3

About (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol

(E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol (PubChem CID 143471438) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol.

Molecular Properties

Compound Name(E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol
PubChem CID143471438
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name(E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol
SMILESN/C(=C\S)SCc1ccc2ccccc2n1
InChIInChI=1S/C12H12N2S2/c13-12(7-15)16-8-10-6-5-9-3-1-2-4-11(9)14-10/h1-7,15H,8,13H2/b12-7+
InChIKeyQHHKRWSNTWVFHW-KPKJPENVSA-N
XLogP3.16
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

quinolin-2-ylmethanamine;dihydrochloride
CID 18507294
3-(quinolin-2-ylmethylsulfanyl)propan-1-ol
CID 66126376
CID 89210421
CID 89210421
2-(iodomethyl)quinoline
CID 19432604
4-(quinolin-2-ylmethylsulfanyl)butan-2-one
CID 20505325
3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline
CID 61359855
2-amino-3-quinolin-2-ylpropan-1-ol
CID 64572856
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-(10-quinolin-2-yldecyl)quinoline;hydrate
CID 144702573
S-[methyl(quinolin-2-ylmethyl)amino]thiohydroxylamine
CID 143852851
1-quinolin-2-ylbut-3-en-2-one
CID 103453640
2-quinolin-2-ylsulfanylacetamide
CID 2056006

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol?
The IUPAC name of (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol (CID 143471438) is (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol.
What is the SMILES notation for (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol?
The canonical SMILES for (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol is N/C(=C\S)SCc1ccc2ccccc2n1.
What is the InChIKey of (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol?
The InChIKey is QHHKRWSNTWVFHW-KPKJPENVSA-N. The full InChI is InChI=1S/C12H12N2S2/c13-12(7-15)16-8-10-6-5-9-3-1-2-4-11(9)14-10/h1-7,15H,8,13H2/b12-7+.
What are the key properties of (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol?
(E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol has a molecular weight of 248.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol is sourced from PubChem (CID 143471438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).