(E)-4-aminosulfanyliminohex-2-en-3-ol

C6H12N2OS — CID 174074942

IUPAC(E)-4-aminosulfanyliminohex-2-en-3-ol
SMILESC/C=C(/O)C(CC)=NSN
InChIInChI=1S/C6H12N2OS/c1-3-5(8-10-7)6(9)4-2/h4,9H,3,7H2,1-2H3/b6-4+,8-5?
InChIKeyPJRHYDMAPYJPKE-IHXNKUKYSA-N
MW160.24 g/mol
LogP1.82
Rot. Bonds3

About (E)-4-aminosulfanyliminohex-2-en-3-ol

(E)-4-aminosulfanyliminohex-2-en-3-ol (PubChem CID 174074942) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is (E)-4-aminosulfanyliminohex-2-en-3-ol.

Molecular Properties

Compound Name(E)-4-aminosulfanyliminohex-2-en-3-ol
PubChem CID174074942
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC Name(E)-4-aminosulfanyliminohex-2-en-3-ol
SMILESC/C=C(/O)C(CC)=NSN
InChIInChI=1S/C6H12N2OS/c1-3-5(8-10-7)6(9)4-2/h4,9H,3,7H2,1-2H3/b6-4+,8-5?
InChIKeyPJRHYDMAPYJPKE-IHXNKUKYSA-N
XLogP1.82
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-aminosulfanyliminohex-2-en-3-ol?
The IUPAC name of (E)-4-aminosulfanyliminohex-2-en-3-ol (CID 174074942) is (E)-4-aminosulfanyliminohex-2-en-3-ol.
What is the SMILES notation for (E)-4-aminosulfanyliminohex-2-en-3-ol?
The canonical SMILES for (E)-4-aminosulfanyliminohex-2-en-3-ol is C/C=C(/O)C(CC)=NSN.
What is the InChIKey of (E)-4-aminosulfanyliminohex-2-en-3-ol?
The InChIKey is PJRHYDMAPYJPKE-IHXNKUKYSA-N. The full InChI is InChI=1S/C6H12N2OS/c1-3-5(8-10-7)6(9)4-2/h4,9H,3,7H2,1-2H3/b6-4+,8-5?.
What are the key properties of (E)-4-aminosulfanyliminohex-2-en-3-ol?
(E)-4-aminosulfanyliminohex-2-en-3-ol has a molecular weight of 160.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-aminosulfanyliminohex-2-en-3-ol is sourced from PubChem (CID 174074942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).