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

C8H12OS — CID 176555670

IUPAC2-(methoxymethylsulfanyl)cyclohexa-1,3-diene
SMILESCOCSC1=CCCC=C1
InChIInChI=1S/C8H12OS/c1-9-7-10-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyIZNYSHDHYALBHX-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.56
Rot. Bonds3

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

2-(methoxymethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 176555670) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(methoxymethylsulfanyl)cyclohexa-1,3-diene
PubChem CID176555670
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-(methoxymethylsulfanyl)cyclohexa-1,3-diene
SMILESCOCSC1=CCCC=C1
InChIInChI=1S/C8H12OS/c1-9-7-10-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyIZNYSHDHYALBHX-UHFFFAOYSA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxymethylsulfanyl)cyclohexa-1,3-diene
CID 162728396
cyclohexa-1,5-dien-1-ylsulfanylmethanamine
CID 146908843
2-(2-cyclohexa-1,5-dien-1-ylsulfanylethyl)-4-methoxy-2,3-dihydropyran-6-one
CID 144636042
S-cyclohexa-1,5-dien-1-yl ethanethioate
CID 118912702
2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene
CID 144619532
2-ethylsulfanylcyclopenta-1,3-diene
CID 22555381
cyclohexa-1,5-diene-1-thiol
CID 20674922
2-tert-butylcyclohexa-1,3-diene;phosphane
CID 159538716
ethane;2-methylcyclohexa-1,3-diene;propane
CID 144716952
methane;2-methylcyclohexa-1,3-diene
CID 143188946
2-methoxycyclohexa-1,3-diene;propanoic acid
CID 174731082
methanol;2-methylcyclohexa-1,3-diene;propane
CID 142947667

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene (CID 176555670) is 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene is COCSC1=CCCC=C1.
What is the InChIKey of 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is IZNYSHDHYALBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-9-7-10-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3.
What are the key properties of 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene?
2-(methoxymethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 156.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 176555670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).