(Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene

C16H33NS — CID 145423500

IUPAC(Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene
SMILESC/C=C\C.C=C/C=C\C.CCN(CC)CCSC
InChIInChI=1S/C7H17NS.C5H8.C4H8/c1-4-8(5-2)6-7-9-3;1-3-5-4-2;1-3-4-2/h4-7H2,1-3H3;3-5H,1H2,2H3;3-4H,1-2H3/b;5-4-;4-3-
InChIKeyIDYQJOOMWKTRQF-LVHBJSLOSA-N
MW271.51 g/mol
LogP5.02
Rot. Bonds6

About (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene

(Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene (PubChem CID 145423500) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name(Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene
PubChem CID145423500
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC Name(Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene
SMILESC/C=C\C.C=C/C=C\C.CCN(CC)CCSC
InChIInChI=1S/C7H17NS.C5H8.C4H8/c1-4-8(5-2)6-7-9-3;1-3-5-4-2;1-3-4-2/h4-7H2,1-3H3;3-5H,1H2,2H3;3-4H,1-2H3/b;5-4-;4-3-
InChIKeyIDYQJOOMWKTRQF-LVHBJSLOSA-N
XLogP5.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene?
The IUPAC name of (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene (CID 145423500) is (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene.
What is the SMILES notation for (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene?
The canonical SMILES for (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene is C/C=C\C.C=C/C=C\C.CCN(CC)CCSC.
What is the InChIKey of (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene?
The InChIKey is IDYQJOOMWKTRQF-LVHBJSLOSA-N. The full InChI is InChI=1S/C7H17NS.C5H8.C4H8/c1-4-8(5-2)6-7-9-3;1-3-5-4-2;1-3-4-2/h4-7H2,1-3H3;3-5H,1H2,2H3;3-4H,1-2H3/b;5-4-;4-3-.
What are the key properties of (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene?
(Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene has a molecular weight of 271.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;N,N-diethyl-2-methylsulfanylethanamine;(3Z)-penta-1,3-diene is sourced from PubChem (CID 145423500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).