3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol

C9H12OS — CID 123766485

IUPAC3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol
SMILESOCC=CC1=CC=CCC1S
InChIInChI=1S/C9H12OS/c10-7-3-5-8-4-1-2-6-9(8)11/h1-5,9-11H,6-7H2
InChIKeyDENNGVFGSKUNNR-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.72
Rot. Bonds2

About 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol

3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol (PubChem CID 123766485) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol
PubChem CID123766485
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol
SMILESOCC=CC1=CC=CCC1S
InChIInChI=1S/C9H12OS/c10-7-3-5-8-4-1-2-6-9(8)11/h1-5,9-11H,6-7H2
InChIKeyDENNGVFGSKUNNR-UHFFFAOYSA-N
XLogP1.72
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-2-sulfanylethanol;yttrium
CID 59775673
3-Cyclohexa-1,3-dien-1-ylprop-2-en-1-ol
CID 67897797
2-(3-Hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione
CID 87216966
(2E,6E)-2,6-dimethyl-8-sulfanylocta-2,6-dien-1-ol
CID 88912397
2-(Cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol
CID 88922367
(3-ethyl-4H-thiopyran-2-yl)methanol
CID 123493537
(3Z,5Z)-5-ethylidene-8-sulfanylocta-1,3-dien-2-ol
CID 134341186
(2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane
CID 142113440
(2-Sulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 144283911
(3Z,5Z)-5-(3-sulfanylpropyl)octa-1,3,5,7-tetraen-2-ol
CID 154983033
Cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol
CID 163804141
(5-Sulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 167016789

Frequently Asked Questions

What is the IUPAC name of 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol?
The IUPAC name of 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol (CID 123766485) is 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol is OCC=CC1=CC=CCC1S.
What is the InChIKey of 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol?
The InChIKey is DENNGVFGSKUNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-7-3-5-8-4-1-2-6-9(8)11/h1-5,9-11H,6-7H2.
What are the key properties of 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol?
3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol has a molecular weight of 168.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol is sourced from PubChem (CID 123766485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).