6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol

C11H18O2S — CID 138723781

IUPAC6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol
SMILESCC(O)CCCSC1C=CC=CC1O
InChIInChI=1S/C11H18O2S/c1-9(12)5-4-8-14-11-7-3-2-6-10(11)13/h2-3,6-7,9-13H,4-5,8H2,1H3
InChIKeyBDRMIBJHJVVNIR-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.74
Rot. Bonds5

About 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol

6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol (PubChem CID 138723781) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol
PubChem CID138723781
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol
SMILESCC(O)CCCSC1C=CC=CC1O
InChIInChI=1S/C11H18O2S/c1-9(12)5-4-8-14-11-7-3-2-6-10(11)13/h2-3,6-7,9-13H,4-5,8H2,1H3
InChIKeyBDRMIBJHJVVNIR-UHFFFAOYSA-N
XLogP1.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11182901
cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
(5E)-3-(isopropylsulfanyl)-1,5-heptadien-4-ol
CID 13263785
(1R,6R)-6-tert-butylsulfanylcyclohex-3-en-1-ol
CID 130930746
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
(1S,2S)-3-(Methylthio)-3,5-cyclohexadiene-1,2-diol
CID 14924919
4a,6,10,11-Tetrahydrobenzo[d][1]benzothiepin-11-ol
CID 54471420
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
5,6-Dimethyl-4,6-bis(methylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 70483330
(4S)-7-propylsulfanylhept-2-en-4-ol
CID 91329442
(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol
CID 118052443
1-Cyclohexa-1,3-dien-1-yl-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 123682573

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol (CID 138723781) is 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol is CC(O)CCCSC1C=CC=CC1O.
What is the InChIKey of 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is BDRMIBJHJVVNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-9(12)5-4-8-14-11-7-3-2-6-10(11)13/h2-3,6-7,9-13H,4-5,8H2,1H3.
What are the key properties of 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol?
6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 214.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 138723781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).