(E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol

C8H17NS2 — CID 112667510

IUPAC(E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol
SMILESCSCCN(C)C/C=C/CS
InChIInChI=1S/C8H17NS2/c1-9(6-8-11-2)5-3-4-7-10/h3-4,10H,5-8H2,1-2H3/b4-3+
InChIKeyQKEIVEKLPKSHKO-ONEGZZNKSA-N
MW191.37 g/mol
LogP1.77
Rot. Bonds6

About (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol

(E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol (PubChem CID 112667510) has the molecular formula C8H17NS2 and a molecular weight of 191.37 g/mol. Its IUPAC name is (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol
PubChem CID112667510
Molecular FormulaC8H17NS2
Molecular Weight191.37 g/mol
Exact Mass191.08
IUPAC Name(E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol
SMILESCSCCN(C)C/C=C/CS
InChIInChI=1S/C8H17NS2/c1-9(6-8-11-2)5-3-4-7-10/h3-4,10H,5-8H2,1-2H3/b4-3+
InChIKeyQKEIVEKLPKSHKO-ONEGZZNKSA-N
XLogP1.77
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol?
The IUPAC name of (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol (CID 112667510) is (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol?
The canonical SMILES for (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol is CSCCN(C)C/C=C/CS.
What is the InChIKey of (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol?
The InChIKey is QKEIVEKLPKSHKO-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H17NS2/c1-9(6-8-11-2)5-3-4-7-10/h3-4,10H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol?
(E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol has a molecular weight of 191.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(2-methylsulfanylethyl)amino]but-2-ene-1-thiol is sourced from PubChem (CID 112667510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).