1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene

C13H22O3S — CID 144680758

IUPAC1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene
SMILESCOCCOCCSCC1=CC=C(OC)CC1
InChIInChI=1S/C13H22O3S/c1-14-7-8-16-9-10-17-11-12-3-5-13(15-2)6-4-12/h3,5H,4,6-11H2,1-2H3
InChIKeyYEXPPRPPALPSPM-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.63
Rot. Bonds9

About 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene

1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene (PubChem CID 144680758) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene
PubChem CID144680758
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene
SMILESCOCCOCCSCC1=CC=C(OC)CC1
InChIInChI=1S/C13H22O3S/c1-14-7-8-16-9-10-17-11-12-3-5-13(15-2)6-4-12/h3,5H,4,6-11H2,1-2H3
InChIKeyYEXPPRPPALPSPM-UHFFFAOYSA-N
XLogP2.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
4-[2-Methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
CID 91030469
5-(1-Butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
CID 123377328
6-Methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine
CID 123614418
(Z)-1-[2-[(Z)-4,4-dimethylpent-2-en-3-yl]oxyethylsulfanyl]-3-[2-[(4Z,6Z)-octa-4,6-dienoxy]ethyl]hex-3-ene
CID 142070083

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene?
The IUPAC name of 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene (CID 144680758) is 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene is COCCOCCSCC1=CC=C(OC)CC1.
What is the InChIKey of 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene?
The InChIKey is YEXPPRPPALPSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-14-7-8-16-9-10-17-11-12-3-5-13(15-2)6-4-12/h3,5H,4,6-11H2,1-2H3.
What are the key properties of 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene?
1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene has a molecular weight of 258.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 144680758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).