[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium

C9H13IO2S — CID 163528834

IUPAC[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium
SMILESC=C[S+]([I-]C)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13IO2S/c1-3-13(10-2)8-6-4-5-7(11)9(8)12/h3-7,9,11-12H,1H2,2H3/t7-,9-,13?/m0/s1
InChIKeyRMJHZRFSBMSIFG-CQLVPKDDSA-N
MW312.17 g/mol
LogP-2.44
Rot. Bonds3

About [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium

[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium (PubChem CID 163528834) has the molecular formula C9H13IO2S and a molecular weight of 312.17 g/mol. Its IUPAC name is [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium.

Molecular Properties

Compound Name[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium
PubChem CID163528834
Molecular FormulaC9H13IO2S
Molecular Weight312.17 g/mol
Exact Mass311.97
IUPAC Name[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium
SMILESC=C[S+]([I-]C)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13IO2S/c1-3-13(10-2)8-6-4-5-7(11)9(8)12/h3-7,9,11-12H,1H2,2H3/t7-,9-,13?/m0/s1
InChIKeyRMJHZRFSBMSIFG-CQLVPKDDSA-N
XLogP-2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 5-2.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-4-bromo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11345400
(1S,2S)-4-fluoro-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11148033
cis-1,2-Dihydroxy-3-methyl-6-methylthiocyclohexa-3,5-diene
CID 11182901
cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
(1S,2R)-3-fluoro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11206086
(1R,2S)-3-fluoro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11298269
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
(1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11346633
(1S,2S)-3-(Methylthio)-3,5-cyclohexadiene-1,2-diol
CID 14924919
6-(4-Hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 138723781
(1S,2R)-3-[(trimethyl-lambda4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 142838400
(6E)-6-(ethylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol
CID 163637562

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium?
The IUPAC name of [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium (CID 163528834) is [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium.
What is the SMILES notation for [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium?
The canonical SMILES for [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium is C=C[S+]([I-]C)C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium?
The InChIKey is RMJHZRFSBMSIFG-CQLVPKDDSA-N. The full InChI is InChI=1S/C9H13IO2S/c1-3-13(10-2)8-6-4-5-7(11)9(8)12/h3-7,9,11-12H,1H2,2H3/t7-,9-,13?/m0/s1.
What are the key properties of [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium?
[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium has a molecular weight of 312.17 g/mol, XLogP of -2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium is sourced from PubChem (CID 163528834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).