(1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol

C7H9IO2S — CID 11346633

IUPAC(1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
SMILESCSC1=C(I)C=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H9IO2S/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3,5-6,9-10H,1H3/t5-,6-/m0/s1
InChIKeyWHMUBBSDHSNJRC-WDSKDSINSA-N
MW284.12 g/mol
LogP1.29
Rot. Bonds1

About (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol

(1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol (PubChem CID 11346633) has the molecular formula C7H9IO2S and a molecular weight of 284.12 g/mol. Its IUPAC name is (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
PubChem CID11346633
Molecular FormulaC7H9IO2S
Molecular Weight284.12 g/mol
Exact Mass283.94
IUPAC Name(1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
SMILESCSC1=C(I)C=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H9IO2S/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3,5-6,9-10H,1H3/t5-,6-/m0/s1
InChIKeyWHMUBBSDHSNJRC-WDSKDSINSA-N
XLogP1.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(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,2S)-3-(Methylthio)-3,5-cyclohexadiene-1,2-diol
CID 14924919
(1R,2R)-5-iodo-1-sulfanylcyclohexa-3,5-diene-1,2-diol
CID 141823398
(1R,2R)-4-iodo-3-sulfanylcyclohexa-3,5-diene-1,2-diol
CID 141823400
[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium
CID 163528834
(1S,2S)-4-chloro-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11435465
6-Methylsulfanylcyclohexa-2,4-dien-1-ol
CID 21721446
(1S,2S)-3-methylsulfinylcyclohexa-3,5-diene-1,2-diol
CID 23248301
3-Methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 71342465

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol (CID 11346633) is (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol is CSC1=C(I)C=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is WHMUBBSDHSNJRC-WDSKDSINSA-N. The full InChI is InChI=1S/C7H9IO2S/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3,5-6,9-10H,1H3/t5-,6-/m0/s1.
What are the key properties of (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol?
(1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 284.12 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-iodo-3-methylsulfanylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 11346633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).