(2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene

C10H18OS — CID 138723480

IUPAC(2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene
SMILESC/C=C\C/C(=C\COC)SCC
InChIInChI=1S/C10H18OS/c1-4-6-7-10(12-5-2)8-9-11-3/h4,6,8H,5,7,9H2,1-3H3/b6-4-,10-8+
InChIKeyFSMHDOYBUJQCNC-YUFRWXHNSA-N
MW186.32 g/mol
LogP3.24
Rot. Bonds6

About (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene

(2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene (PubChem CID 138723480) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene.

Molecular Properties

Compound Name(2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene
PubChem CID138723480
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene
SMILESC/C=C\C/C(=C\COC)SCC
InChIInChI=1S/C10H18OS/c1-4-6-7-10(12-5-2)8-9-11-3/h4,6,8H,5,7,9H2,1-3H3/b6-4-,10-8+
InChIKeyFSMHDOYBUJQCNC-YUFRWXHNSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene?
The IUPAC name of (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene (CID 138723480) is (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene.
What is the SMILES notation for (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene?
The canonical SMILES for (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene is C/C=C\C/C(=C\COC)SCC.
What is the InChIKey of (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene?
The InChIKey is FSMHDOYBUJQCNC-YUFRWXHNSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-6-7-10(12-5-2)8-9-11-3/h4,6,8H,5,7,9H2,1-3H3/b6-4-,10-8+.
What are the key properties of (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene?
(2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene has a molecular weight of 186.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-ethylsulfanyl-1-methoxyhepta-2,5-diene is sourced from PubChem (CID 138723480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).