2-ethoxycyclohexa-2,4-diene-1-thiol

C8H12OS — CID 143497837

IUPAC2-ethoxycyclohexa-2,4-diene-1-thiol
SMILESCCOC1=CC=CCC1S
InChIInChI=1S/C8H12OS/c1-2-9-7-5-3-4-6-8(7)10/h3-5,8,10H,2,6H2,1H3
InChIKeyWPOYZJYAMHSTAV-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.17
Rot. Bonds2

About 2-ethoxycyclohexa-2,4-diene-1-thiol

2-ethoxycyclohexa-2,4-diene-1-thiol (PubChem CID 143497837) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-ethoxycyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name2-ethoxycyclohexa-2,4-diene-1-thiol
PubChem CID143497837
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-ethoxycyclohexa-2,4-diene-1-thiol
SMILESCCOC1=CC=CCC1S
InChIInChI=1S/C8H12OS/c1-2-9-7-5-3-4-6-8(7)10/h3-5,8,10H,2,6H2,1H3
InChIKeyWPOYZJYAMHSTAV-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
CID 153361556
1-Ethoxy-1,3-cyclohexadiene
CID 12777328
1-Propoxycyclohexa-1,3-diene
CID 12777329
2-Propoxycyclohexa-2,4-diene-1-thione
CID 21273365
2-Ethoxycyclohexa-2,4-diene-1-thione
CID 21897196
(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-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
4-Methoxycyclohexa-1,3-diene-1-thiol
CID 141994993
(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
CID 142084432
4-Cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol
CID 142289129
3-(4-Butoxycyclohexa-1,3-dien-1-yl)oxypropylsulfanium
CID 144127912

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycyclohexa-2,4-diene-1-thiol?
The IUPAC name of 2-ethoxycyclohexa-2,4-diene-1-thiol (CID 143497837) is 2-ethoxycyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 2-ethoxycyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 2-ethoxycyclohexa-2,4-diene-1-thiol is CCOC1=CC=CCC1S.
What is the InChIKey of 2-ethoxycyclohexa-2,4-diene-1-thiol?
The InChIKey is WPOYZJYAMHSTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-2-9-7-5-3-4-6-8(7)10/h3-5,8,10H,2,6H2,1H3.
What are the key properties of 2-ethoxycyclohexa-2,4-diene-1-thiol?
2-ethoxycyclohexa-2,4-diene-1-thiol has a molecular weight of 156.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 143497837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).