4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol

C9H12OS2 — CID 11229419

IUPAC4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESOC1C=CC(C2SCCS2)=CC1
InChIInChI=1S/C9H12OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-3,8-10H,4-6H2
InChIKeyJCVPKNRRXQSYBI-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.04
Rot. Bonds1

About 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol

4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol (PubChem CID 11229419) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol
PubChem CID11229419
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Name4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESOC1C=CC(C2SCCS2)=CC1
InChIInChI=1S/C9H12OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-3,8-10H,4-6H2
InChIKeyJCVPKNRRXQSYBI-UHFFFAOYSA-N
XLogP2.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol with MolForge

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Related Compounds

6-Ethenyl-1,4-dithiaspiro[4.5]dec-6-en-8-ol
CID 10465846
(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
CID 58205897
2,3,4,5-Tetrahydro-1-benzothiophen-4-ol
CID 145675117
2,3,5,6-Tetrahydro-1-benzothiophene-2,3-diol
CID 151092517
1,4-Dihydro-2-benzothiophen-4-ol
CID 152366496
1,3,3a,4-Tetrahydro-2-benzothiophen-4-ol
CID 162453605
(6E)-6-(ethylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol
CID 163637562
(1S,2R)-3-[(1S,2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol
CID 10933358
(1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
CID 10954978
(1S,2R)-3-(1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
CID 15544201
3-(1,3-Dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
CID 71437715
(1S,2R)-3-[(2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol
CID 101173461

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol (CID 11229419) is 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol is OC1C=CC(C2SCCS2)=CC1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol?
The InChIKey is JCVPKNRRXQSYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-3,8-10H,4-6H2.
What are the key properties of 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol?
4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol has a molecular weight of 200.33 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 11229419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).