(1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol

C8H12O3S — CID 11769286

IUPAC(1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
SMILESC[S@@](=O)CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O3S/c1-12(11)5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3/t7-,8+,12+/m0/s1
InChIKeyUXSHCBCGSYWBSA-JOAULVNJSA-N
MW188.25 g/mol
LogP-0.42
Rot. Bonds2

About (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol (PubChem CID 11769286) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
PubChem CID11769286
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
SMILESC[S@@](=O)CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O3S/c1-12(11)5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3/t7-,8+,12+/m0/s1
InChIKeyUXSHCBCGSYWBSA-JOAULVNJSA-N
XLogP-0.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-3-(1'S,2'S-1'-oxo-1',3'-dithian-2'-yl)cyclohexa-3,5-diene-1,2-diol
CID 10944727
cis-1,2-Dihydroxy-3-methyl-6-methylthiocyclohexa-3,5-diene
CID 11182901
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
4-(2-Sulfanylpropyl)cyclohexa-3,5-diene-1,2-diol
CID 87414951
5-(3-Methylsulfinylpropyl)cyclohexa-2,4-dien-1-ol
CID 123645413
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
ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane
CID 144565321
1,4-Dihydro-2-benzothiophen-4-ol
CID 152366496
[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium
CID 163528834
(1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol
CID 163867959
3-(1-Oxo-1,3-dithian-2-yl)cyclohexa-3,5-diene-1,2-diol
CID 5231827

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol (CID 11769286) is (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol is C[S@@](=O)CC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol?
The InChIKey is UXSHCBCGSYWBSA-JOAULVNJSA-N. The full InChI is InChI=1S/C8H12O3S/c1-12(11)5-6-3-2-4-7(9)8(6)10/h2-4,7-10H,5H2,1H3/t7-,8+,12+/m0/s1.
What are the key properties of (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol has a molecular weight of 188.25 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-[[(R)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 11769286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).