N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine

C8H15NS2 — CID 155053570

IUPACN-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine
SMILESC=C(CC)S/C=C(\C)N(C)S
InChIInChI=1S/C8H15NS2/c1-5-8(3)11-6-7(2)9(4)10/h6,10H,3,5H2,1-2,4H3/b7-6+
InChIKeyXFWTYJFHZJTJSO-VOTSOKGWSA-N
MW189.35 g/mol
LogP3.28
Rot. Bonds4

About N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine

N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine (PubChem CID 155053570) has the molecular formula C8H15NS2 and a molecular weight of 189.35 g/mol. Its IUPAC name is N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine.

Molecular Properties

Compound NameN-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine
PubChem CID155053570
Molecular FormulaC8H15NS2
Molecular Weight189.35 g/mol
Exact Mass189.06
IUPAC NameN-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine
SMILESC=C(CC)S/C=C(\C)N(C)S
InChIInChI=1S/C8H15NS2/c1-5-8(3)11-6-7(2)9(4)10/h6,10H,3,5H2,1-2,4H3/b7-6+
InChIKeyXFWTYJFHZJTJSO-VOTSOKGWSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine?
The IUPAC name of N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine (CID 155053570) is N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine.
What is the SMILES notation for N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine?
The canonical SMILES for N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine is C=C(CC)S/C=C(\C)N(C)S.
What is the InChIKey of N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine?
The InChIKey is XFWTYJFHZJTJSO-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H15NS2/c1-5-8(3)11-6-7(2)9(4)10/h6,10H,3,5H2,1-2,4H3/b7-6+.
What are the key properties of N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine?
N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine has a molecular weight of 189.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]-N-methylthiohydroxylamine is sourced from PubChem (CID 155053570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).