(2E,6Z)-3-methylsulfonylocta-2,6-diene

C9H16O2S — CID 89322028

IUPAC(2E,6Z)-3-methylsulfonylocta-2,6-diene
SMILESC/C=C\CC/C(=C\C)S(C)(=O)=O
InChIInChI=1S/C9H16O2S/c1-4-6-7-8-9(5-2)12(3,10)11/h4-6H,7-8H2,1-3H3/b6-4-,9-5+
InChIKeyHGYDAJFHKGGJIT-QUNSIMLLSA-N
MW188.29 g/mol
LogP2.29
Rot. Bonds4

About (2E,6Z)-3-methylsulfonylocta-2,6-diene

(2E,6Z)-3-methylsulfonylocta-2,6-diene (PubChem CID 89322028) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (2E,6Z)-3-methylsulfonylocta-2,6-diene.

Molecular Properties

Compound Name(2E,6Z)-3-methylsulfonylocta-2,6-diene
PubChem CID89322028
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(2E,6Z)-3-methylsulfonylocta-2,6-diene
SMILESC/C=C\CC/C(=C\C)S(C)(=O)=O
InChIInChI=1S/C9H16O2S/c1-4-6-7-8-9(5-2)12(3,10)11/h4-6H,7-8H2,1-3H3/b6-4-,9-5+
InChIKeyHGYDAJFHKGGJIT-QUNSIMLLSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-4-enethioic S-acid
CID 91532049
(5Z)-hepta-1,5-dien-2-ol
CID 89297619
hexatriaconta-2,6,10,14,18,22,26,30,34-nonaene
CID 154144745
(2E,6Z,10E)-dodeca-2,6,10-triene
CID 12503721
(2E,6E,10E,14E,18E,22E)-tetracosa-2,6,10,14,18,22-hexaene
CID 57417215
hydroxy-oxo-pent-3-enoxy-sulfanylidene-λ6-sulfane
CID 54564918
(Z,2E)-2-ethylidenehept-5-enoic acid
CID 101190230
N'-hydroxyhex-4-enimidamide
CID 123491554
pentafluoro-[(2E,6Z)-octa-2,6-dien-3-yl]-λ6-sulfane
CID 143330422
non-7-en-4-one
CID 57110919
pent-3-ene-1-thiol
CID 54343601
ethane;(E)-N-methylhex-4-enamide
CID 178010594

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-3-methylsulfonylocta-2,6-diene?
The IUPAC name of (2E,6Z)-3-methylsulfonylocta-2,6-diene (CID 89322028) is (2E,6Z)-3-methylsulfonylocta-2,6-diene.
What is the SMILES notation for (2E,6Z)-3-methylsulfonylocta-2,6-diene?
The canonical SMILES for (2E,6Z)-3-methylsulfonylocta-2,6-diene is C/C=C\CC/C(=C\C)S(C)(=O)=O.
What is the InChIKey of (2E,6Z)-3-methylsulfonylocta-2,6-diene?
The InChIKey is HGYDAJFHKGGJIT-QUNSIMLLSA-N. The full InChI is InChI=1S/C9H16O2S/c1-4-6-7-8-9(5-2)12(3,10)11/h4-6H,7-8H2,1-3H3/b6-4-,9-5+.
What are the key properties of (2E,6Z)-3-methylsulfonylocta-2,6-diene?
(2E,6Z)-3-methylsulfonylocta-2,6-diene has a molecular weight of 188.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-3-methylsulfonylocta-2,6-diene is sourced from PubChem (CID 89322028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).