1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene

C11H16OS — CID 90890230

IUPAC1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
SMILESCCOC1=CC=C(C=CSC)CC1
InChIInChI=1S/C11H16OS/c1-3-12-11-6-4-10(5-7-11)8-9-13-2/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyJJZAPORVZBALKB-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.50
Rot. Bonds4

About 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene

1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene (PubChem CID 90890230) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
PubChem CID90890230
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
SMILESCCOC1=CC=C(C=CSC)CC1
InChIInChI=1S/C11H16OS/c1-3-12-11-6-4-10(5-7-11)8-9-13-2/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyJJZAPORVZBALKB-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-Propen-1-yl)-6-(thioxomethoxy)-3,5-cyclohexadiene-1,2-dithione
CID 53644938
3-[4-Methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial
CID 129628408
(6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione
CID 135037122
5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
CID 153361556
1-Butoxy-4-methylcyclohexa-1,3-diene
CID 89192309
(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol
CID 89230402
1-(4-Methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
CID 89307256
1-Methyl-4-propoxycyclohexa-1,3-diene
CID 90360498
(4-Methoxycyclohexa-1,3-dien-1-yl)methanethiol
CID 90961704
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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene?
The IUPAC name of 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene (CID 90890230) is 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene is CCOC1=CC=C(C=CSC)CC1.
What is the InChIKey of 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene?
The InChIKey is JJZAPORVZBALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-3-12-11-6-4-10(5-7-11)8-9-13-2/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene?
1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene has a molecular weight of 196.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 90890230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).