2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene

C9H14OS — CID 162728396

IUPAC2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene
SMILESCCOCSC1=CCCC=C1
InChIInChI=1S/C9H14OS/c1-2-10-8-11-9-6-4-3-5-7-9/h4,6-7H,2-3,5,8H2,1H3
InChIKeyMDOGIBKRGWSIKG-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.95
Rot. Bonds4

About 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene

2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 162728396) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene
PubChem CID162728396
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene
SMILESCCOCSC1=CCCC=C1
InChIInChI=1S/C9H14OS/c1-2-10-8-11-9-6-4-3-5-7-9/h4,6-7H,2-3,5,8H2,1H3
InChIKeyMDOGIBKRGWSIKG-UHFFFAOYSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

S-(cyclohepta-1,3,5-triene-7-yl) O-ethyl dithiocarbonate
CID 100954562
2-(Ethoxymethylsulfanyl)cyclopenta-1,3-diene;titanium;dihydrochloride
CID 87977220
(3Z)-6-methoxy-4-methylsulfanylhexa-1,3-diene
CID 89234195
1,2-Bis(2-methoxyethylsulfanyl)cyclohexa-1,3-diene
CID 124025078
1-Methoxy-3-methylsulfanylcyclohexa-1,3-diene
CID 130240034
Methoxymethane;1-methylsulfanylcyclohexa-1,3-diene
CID 142206690
2-(Propan-2-yloxymethylsulfanyl)cyclohexa-1,3-diene
CID 154642895
2-(Methoxymethylsulfanyl)cyclohexa-1,3-diene
CID 176555670
2-(Ethoxymethylsulfanyl)cyclopenta-1,3-diene
CID 22555555

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene (CID 162728396) is 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene is CCOCSC1=CCCC=C1.
What is the InChIKey of 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is MDOGIBKRGWSIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-10-8-11-9-6-4-3-5-7-9/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene?
2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 170.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162728396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).