(E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol

C11H21NS — CID 155158050

IUPAC(E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol
SMILESC=C(CCNC)C/C(C)=C/CCS
InChIInChI=1S/C11H21NS/c1-10(5-4-8-13)9-11(2)6-7-12-3/h5,12-13H,2,4,6-9H2,1,3H3/b10-5+
InChIKeyLRKWNHKAKKEKKT-BJMVGYQFSA-N
MW199.36 g/mol
LogP2.81
Rot. Bonds7

About (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol

(E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol (PubChem CID 155158050) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol
PubChem CID155158050
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol
SMILESC=C(CCNC)C/C(C)=C/CCS
InChIInChI=1S/C11H21NS/c1-10(5-4-8-13)9-11(2)6-7-12-3/h5,12-13H,2,4,6-9H2,1,3H3/b10-5+
InChIKeyLRKWNHKAKKEKKT-BJMVGYQFSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-8-(methylamino)-6-methylideneoct-3-ene-1-thiol?
The IUPAC name of (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol (CID 155158050) is (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol.
What is the SMILES notation for (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol?
The canonical SMILES for (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol is C=C(CCNC)C/C(C)=C/CCS.
What is the InChIKey of (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol?
The InChIKey is LRKWNHKAKKEKKT-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H21NS/c1-10(5-4-8-13)9-11(2)6-7-12-3/h5,12-13H,2,4,6-9H2,1,3H3/b10-5+.
What are the key properties of (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol?
(E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol is sourced from PubChem (CID 155158050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).