5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol

C12H20OS — CID 175083789

IUPAC5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol
SMILESCCCCOC1=CC=CC(C)(S)C1C
InChIInChI=1S/C12H20OS/c1-4-5-9-13-11-7-6-8-12(3,14)10(11)2/h6-8,10,14H,4-5,9H2,1-3H3
InChIKeyLEHMTVDJKQPFHI-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.58
Rot. Bonds4

About 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol

5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol (PubChem CID 175083789) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol
PubChem CID175083789
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol
SMILESCCCCOC1=CC=CC(C)(S)C1C
InChIInChI=1S/C12H20OS/c1-4-5-9-13-11-7-6-8-12(3,14)10(11)2/h6-8,10,14H,4-5,9H2,1-3H3
InChIKeyLEHMTVDJKQPFHI-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxycyclohexa-2,4-diene-1-carboxylic acid
CID 89337689
1,4-dipentoxybenzene
CID 18314717
1-(1,2-dimethylcyclopropyl)-4-pentoxybenzene
CID 155310542
1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
CID 175815721
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
1,3,5-tributoxybenzene
CID 15933337
4-heptoxybenzene-1,2-diamine
CID 54795786
4,5-dibutoxybenzene-1,2-dithiol
CID 177461948
2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
CID 88976986
bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate
CID 102384297

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol (CID 175083789) is 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol is CCCCOC1=CC=CC(C)(S)C1C.
What is the InChIKey of 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol?
The InChIKey is LEHMTVDJKQPFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-4-5-9-13-11-7-6-8-12(3,14)10(11)2/h6-8,10,14H,4-5,9H2,1-3H3.
What are the key properties of 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol?
5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol has a molecular weight of 212.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1,6-dimethylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 175083789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).