(E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane

C16H31NS — CID 176571014

IUPAC(E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane
SMILESC/C=C(\CCCC#N)SCC.CC(C)C(C)(C)C
InChIInChI=1S/C9H15NS.C7H16/c1-3-9(11-4-2)7-5-6-8-10;1-6(2)7(3,4)5/h3H,4-7H2,1-2H3;6H,1-5H3/b9-3+;
InChIKeyFQZMKAGONABULH-JSGFVSQVSA-N
MW269.50 g/mol
LogP6.03
Rot. Bonds5

About (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane

(E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane (PubChem CID 176571014) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane.

Molecular Properties

Compound Name(E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane
PubChem CID176571014
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name(E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane
SMILESC/C=C(\CCCC#N)SCC.CC(C)C(C)(C)C
InChIInChI=1S/C9H15NS.C7H16/c1-3-9(11-4-2)7-5-6-8-10;1-6(2)7(3,4)5/h3H,4-7H2,1-2H3;6H,1-5H3/b9-3+;
InChIKeyFQZMKAGONABULH-JSGFVSQVSA-N
XLogP6.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane?
The IUPAC name of (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane (CID 176571014) is (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane.
What is the SMILES notation for (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane?
The canonical SMILES for (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane is C/C=C(\CCCC#N)SCC.CC(C)C(C)(C)C.
What is the InChIKey of (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane?
The InChIKey is FQZMKAGONABULH-JSGFVSQVSA-N. The full InChI is InChI=1S/C9H15NS.C7H16/c1-3-9(11-4-2)7-5-6-8-10;1-6(2)7(3,4)5/h3H,4-7H2,1-2H3;6H,1-5H3/b9-3+;.
What are the key properties of (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane?
(E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane has a molecular weight of 269.50 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane is sourced from PubChem (CID 176571014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).